From a07056d67b71b7857e32fae2cb19a62a70ded7be Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 16:20:37 -0400 Subject: Add Bliss package --- .../builtin/packages/bliss/Makefile.spack.patch | 38 +++++++++++++++++ var/spack/repos/builtin/packages/bliss/package.py | 48 ++++++++++++++++++++++ 2 files changed, 86 insertions(+) create mode 100644 var/spack/repos/builtin/packages/bliss/Makefile.spack.patch create mode 100644 var/spack/repos/builtin/packages/bliss/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch new file mode 100644 index 0000000000..39a3a63b41 --- /dev/null +++ b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch @@ -0,0 +1,38 @@ +--- old/Makefile.spack ++++ new/Makefile.spack +@@ -0,0 +1,35 @@ ++# Set PREFIX to the install location for both building and installing ++# Set GMP_PREFIX to the location where GMP is installed ++ ++SRCS = \ ++ bliss_C.cc \ ++ defs.cc \ ++ graph.cc \ ++ heap.cc \ ++ orbit.cc \ ++ partition.cc \ ++ timer.cc \ ++ uintseqhash.cc \ ++ utils.cc ++ ++OBJS = $(SRCS:%.cc=%.lo) ++ ++all: libbliss_gmp.la bliss_gmp ++ ++libbliss_gmp.la: $(OBJS) ++ libtool --mode=link --tag=CXX c++ -g -O2 \ ++ -rpath $(PREFIX)/lib -o $@ $^ -L$(GMP_PREFIX)/lib -lgmp ++ ++bliss_gmp: bliss.lo libbliss_gmp.la ++ libtool --mode=link --tag=CXX c++ -g -O2 -o $@ $^ ++ ++%.lo: %.cc ++ libtool --mode=compile --tag=CXX c++ -g -O2 -DBLISS_USE_GMP -c $*.cc ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ mkdir -p $(PREFIX)/lib ++ libtool --mode=install cp bliss_gmp $(PREFIX)/bin/bliss_gmp ++ libtool --mode=install cp libbliss_gmp.la $(PREFIX)/lib/libbliss_gmp.la ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/bliss/package.py b/var/spack/repos/builtin/packages/bliss/package.py new file mode 100644 index 0000000000..87e9424bcf --- /dev/null +++ b/var/spack/repos/builtin/packages/bliss/package.py @@ -0,0 +1,48 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Bliss(Package): + """bliss: A Tool for Computing Automorphism Groups and Canonical Labelings of Graphs""" + + homepage = "http://www.tcs.hut.fi/Software/bliss/" + url = "http://www.tcs.hut.fi/Software/bliss/bliss-0.73.zip" + + # Note: Bliss can also be built without gmp, but we don't support this yet + + depends_on("gmp") + depends_on("libtool") + + version('0.73', '72f2e310786923b5c398ba0fc40b42ce') + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + # The Makefile isn't portable; use our own instead + makeargs = ["-f", "Makefile.spack", + "PREFIX=%s" % prefix, "GMP_PREFIX=%s" % spec["gmp"].prefix] + make(*makeargs) + make("install", *makeargs) -- cgit v1.2.3-70-g09d2 From 83d4cdc0909e94f5b0a5cfaf472a9d8abc698bf7 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 16:36:43 -0400 Subject: Update Bliss --- var/spack/repos/builtin/packages/bliss/package.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bliss/package.py b/var/spack/repos/builtin/packages/bliss/package.py index 87e9424bcf..16029ac012 100644 --- a/var/spack/repos/builtin/packages/bliss/package.py +++ b/var/spack/repos/builtin/packages/bliss/package.py @@ -26,18 +26,19 @@ from spack import * class Bliss(Package): - """bliss: A Tool for Computing Automorphism Groups and Canonical Labelings of Graphs""" + """bliss: A Tool for Computing Automorphism Groups and Canonical + Labelings of Graphs""" homepage = "http://www.tcs.hut.fi/Software/bliss/" url = "http://www.tcs.hut.fi/Software/bliss/bliss-0.73.zip" + version('0.73', '72f2e310786923b5c398ba0fc40b42ce') + # Note: Bliss can also be built without gmp, but we don't support this yet depends_on("gmp") depends_on("libtool") - version('0.73', '72f2e310786923b5c398ba0fc40b42ce') - patch("Makefile.spack.patch") def install(self, spec, prefix): -- cgit v1.2.3-70-g09d2 From 64aaf7ba81b19fefe319b5ca2e77bad8eeff9afe Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 16:37:08 -0400 Subject: New package cdd --- .../builtin/packages/cdd/Makefile.spack.patch | 22 ++++++++++ var/spack/repos/builtin/packages/cdd/package.py | 47 ++++++++++++++++++++++ 2 files changed, 69 insertions(+) create mode 100644 var/spack/repos/builtin/packages/cdd/Makefile.spack.patch create mode 100644 var/spack/repos/builtin/packages/cdd/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cdd/Makefile.spack.patch b/var/spack/repos/builtin/packages/cdd/Makefile.spack.patch new file mode 100644 index 0000000000..4c97187a57 --- /dev/null +++ b/var/spack/repos/builtin/packages/cdd/Makefile.spack.patch @@ -0,0 +1,22 @@ +--- old/Makefile.spack ++++ new/Makefile.spack +@@ -0,0 +1,19 @@ ++# Set PREFIX to the install location for both building and installing ++ ++all: cdd dplex_test ++ ++cdd: cdd.lo cddio.lo cddarith.lo dplex.lo setoper.lo ++ libtool --mode=link --tag=CC cc -g -O2 -o $@ $^ ++ ++dplex_test: dplex.lo dplex_test.lo setoper.lo ++ libtool --mode=link --tag=CC cc -g -O2 -o $@ $^ ++ ++%.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O2 -c $*.c ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ libtool --mode=install cp cdd $(PREFIX)/bin/cdd ++ libtool --mode=install cp dplex_test $(PREFIX)/bin/dplex_test ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/cdd/package.py b/var/spack/repos/builtin/packages/cdd/package.py new file mode 100644 index 0000000000..f48af165fa --- /dev/null +++ b/var/spack/repos/builtin/packages/cdd/package.py @@ -0,0 +1,47 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Cdd(Package): + """The program cdd+ (cdd, respectively) is a C++ (ANSI C) + implementation of the Double Description Method [MRTT53] for + generating all vertices (i.e. extreme points) and extreme rays of + a general convex polyhedron given by a system of linear + inequalities""" + homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/cdd.html" + url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-061a.tar.gz" + + version('061a', '22c24a7a9349dd7ec0e24531925a02d9') + + depends_on("libtool") + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + # The Makefile isn't portable; use our own instead + makeargs = ["-f", "Makefile.spack", "PREFIX=%s" % prefix] + make(*makeargs) + make("install", *makeargs) -- cgit v1.2.3-70-g09d2 From 92a7c0ddd5166a9b94aec1f3682c503ba0a4d9de Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 18:02:52 -0400 Subject: Update Bliss to use -O3 --- var/spack/repos/builtin/packages/bliss/Makefile.spack.patch | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch index 39a3a63b41..af2386d6cb 100644 --- a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch +++ b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch @@ -20,14 +20,14 @@ +all: libbliss_gmp.la bliss_gmp + +libbliss_gmp.la: $(OBJS) -+ libtool --mode=link --tag=CXX c++ -g -O2 \ ++ libtool --mode=link --tag=CXX c++ -g -O3 \ + -rpath $(PREFIX)/lib -o $@ $^ -L$(GMP_PREFIX)/lib -lgmp + +bliss_gmp: bliss.lo libbliss_gmp.la -+ libtool --mode=link --tag=CXX c++ -g -O2 -o $@ $^ ++ libtool --mode=link --tag=CXX c++ -g -O3 -o $@ $^ + +%.lo: %.cc -+ libtool --mode=compile --tag=CXX c++ -g -O2 -DBLISS_USE_GMP -c $*.cc ++ libtool --mode=compile --tag=CXX c++ -g -O3 -DBLISS_USE_GMP -c $*.cc + +install: + mkdir -p $(PREFIX)/bin -- cgit v1.2.3-70-g09d2 From a5086f474e9ca546692acd06ce9e49bf1c9cea26 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 18:03:09 -0400 Subject: New package lrslib --- .../builtin/packages/lrslib/Makefile.spack.patch | 58 ++++++++++++++++++++++ var/spack/repos/builtin/packages/lrslib/package.py | 56 +++++++++++++++++++++ 2 files changed, 114 insertions(+) create mode 100644 var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch create mode 100644 var/spack/repos/builtin/packages/lrslib/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch new file mode 100644 index 0000000000..2a76316fe2 --- /dev/null +++ b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch @@ -0,0 +1,58 @@ +--- old/Makefile.spack ++++ new/Makefile.spack +@@ -0,0 +1,55 @@ ++# Set PREFIX to the install location for both building and installing ++# Set BOOST_PREFIX to the location where BOOST is installed ++# Set GMP_PREFIX to the location where GMP is installed ++ ++all: liblrsgmp.la 2nash lrs lrs1 lrsnash redund redund1 setnash setnash2 ++ ++liblrsgmp.la: lrslib-GMP.lo lrsgmp-GMP.lo ++ libtool --mode=link --tag=CC cc -g -O3 \ ++ -rpath $(PREFIX)/lib -o $@ $^ \ ++ -L$(GMP_PREFIX)/lib -lgmp ++ ++lrs1: lrs-LONG.lo lrslib-LONG.lo lrslong-LONG.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++redund1: redund-LONG.lo lrslib-LONG.lo lrslong-LONG.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++setnash: setupnash.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++setnash2: setupnash2.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++lrs: lrs.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ \ ++ -L$(GMP_PREFIX)/lib -lgmp ++redund: redund.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ \ ++ -L$(GMP_PREFIX)/lib -lgmp ++lrsnash: lrsnash.lo lrsnashlib.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ \ ++ -L$(GMP_PREFIX)/lib -lgmp ++2nash: 2nash.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++ ++%.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -o $@ -c $*.c ++%-GMP.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -o $@ -DGMP -c $*.c ++%-LONG.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -o $@ -DLRSLONG -c $*.c ++%-SIGNALS.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -o $@ \ ++ -DTIMES -DSIGNALS -c $*.c ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ mkdir -p $(PREFIX)/lib ++ libtool --mode=install cp 2nash $(PREFIX)/bin/2nash ++ libtool --mode=install cp lrs $(PREFIX)/bin/lrs ++ libtool --mode=install cp lrs1 $(PREFIX)/bin/lrs1 ++ libtool --mode=install cp lrsnash $(PREFIX)/bin/lrsnash ++ libtool --mode=install cp redund $(PREFIX)/bin/redund ++ libtool --mode=install cp redund1 $(PREFIX)/bin/redund1 ++ libtool --mode=install cp setnash $(PREFIX)/bin/setnash ++ libtool --mode=install cp setnash2 $(PREFIX)/bin/setnash2 ++ libtool --mode=install cp liblrsgmp.la $(PREFIX)/lib/liblrsgmp.la ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/lrslib/package.py b/var/spack/repos/builtin/packages/lrslib/package.py new file mode 100644 index 0000000000..9f02d7c979 --- /dev/null +++ b/var/spack/repos/builtin/packages/lrslib/package.py @@ -0,0 +1,56 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Lrslib(Package): + """lrslib Ver 6.2 is a self-contained ANSI C implementation of the + reverse search algorithm for vertex enumeration/convex hull + problems and comes with a choice of three arithmetic packages""" + homepage = "http://cgm.cs.mcgill.ca/~avis/C/lrs.html" + url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-062.tar.gz" + + version('062', 'be5da7b3b90cc2be628dcade90c5d1b9') + version('061', '0b3687c8693cd7d1f234a3f65e147551') + version('060', 'd600a2e62969ad03f7ab2f85f1b3709c') + version('051', 'cca323eee8bf76f598a13d7bf67cc13d') + version('043', '86dd9a45d20a3a0069f77e61be5b46ad') + + # Note: lrslib can also be built with Boost, and probably without gmp + + # depends_on("boost") + depends_on("gmp") + depends_on("libtool") + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + # The Makefile isn't portable; use our own instead + makeargs = ["-f", "Makefile.spack", + "PREFIX=%s" % prefix, + # "BOOST_PREFIX=%s" % spec["boost"].prefix, + "GMP_PREFIX=%s" % spec["gmp"].prefix] + make(*makeargs) + make("install", *makeargs) -- cgit v1.2.3-70-g09d2 From 2009354719f5f8c7bd13a927cd325482ece5458b Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 21:38:15 -0400 Subject: Add fourier tool to lrslib --- .../builtin/packages/lrslib/Makefile.spack.patch | 31 +++++++++++----------- 1 file changed, 15 insertions(+), 16 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch index 2a76316fe2..afa1c1af13 100644 --- a/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch +++ b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch @@ -1,11 +1,12 @@ --- old/Makefile.spack +++ new/Makefile.spack -@@ -0,0 +1,55 @@ +@@ -0,0 +1,54 @@ +# Set PREFIX to the install location for both building and installing +# Set BOOST_PREFIX to the location where BOOST is installed +# Set GMP_PREFIX to the location where GMP is installed + -+all: liblrsgmp.la 2nash lrs lrs1 lrsnash redund redund1 setnash setnash2 ++all: liblrsgmp.la \ ++ 2nash fourier lrs lrs1 lrsnash redund redund1 setnash setnash2 + +liblrsgmp.la: lrslib-GMP.lo lrsgmp-GMP.lo + libtool --mode=link --tag=CC cc -g -O3 \ @@ -16,21 +17,21 @@ + libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ +redund1: redund-LONG.lo lrslib-LONG.lo lrslong-LONG.lo + libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ -+setnash: setupnash.lo lrslib.lo lrsmp.lo ++lrs: lrs-GMP.lo lrslib-GMP.lo lrsmp-GMP.lo liblrsgmp.la + libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ -+setnash2: setupnash2.lo lrslib.lo lrsmp.lo ++redund: redund-GMP.lo lrslib-GMP.lo lrsmp-GMP.lo liblrsgmp.la ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++fourier: fourier-GMP.lo lrslib-GMP.lo lrsgmp-GMP.lo liblrsgmp.la ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++lrsnash: lrsnash-GMP.lo lrsnashlib-GMP.lo lrslib-GMP.lo lrsmp-GMP.lo \ ++ liblrsgmp.la + libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ -+lrs: lrs.lo lrslib.lo lrsmp.lo -+ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ \ -+ -L$(GMP_PREFIX)/lib -lgmp -+redund: redund.lo lrslib.lo lrsmp.lo -+ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ \ -+ -L$(GMP_PREFIX)/lib -lgmp -+lrsnash: lrsnash.lo lrsnashlib.lo lrslib.lo lrsmp.lo -+ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ \ -+ -L$(GMP_PREFIX)/lib -lgmp +2nash: 2nash.lo + libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++setnash: setupnash.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++setnash2: setupnash2.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ + +%.lo: %.c + libtool --mode=compile --tag=CC cc -g -O3 -o $@ -c $*.c @@ -38,14 +39,12 @@ + libtool --mode=compile --tag=CC cc -g -O3 -o $@ -DGMP -c $*.c +%-LONG.lo: %.c + libtool --mode=compile --tag=CC cc -g -O3 -o $@ -DLRSLONG -c $*.c -+%-SIGNALS.lo: %.c -+ libtool --mode=compile --tag=CC cc -g -O3 -o $@ \ -+ -DTIMES -DSIGNALS -c $*.c + +install: + mkdir -p $(PREFIX)/bin + mkdir -p $(PREFIX)/lib + libtool --mode=install cp 2nash $(PREFIX)/bin/2nash ++ libtool --mode=install cp fourier $(PREFIX)/bin/fourier + libtool --mode=install cp lrs $(PREFIX)/bin/lrs + libtool --mode=install cp lrs1 $(PREFIX)/bin/lrs1 + libtool --mode=install cp lrsnash $(PREFIX)/bin/lrsnash -- cgit v1.2.3-70-g09d2 From e5b08544ff6506cc6d0352d9c4c1ca7441720bad Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 22:02:36 -0400 Subject: New package Panda --- var/spack/repos/builtin/packages/panda/package.py | 44 +++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 var/spack/repos/builtin/packages/panda/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/panda/package.py b/var/spack/repos/builtin/packages/panda/package.py new file mode 100644 index 0000000000..ecfe5e1170 --- /dev/null +++ b/var/spack/repos/builtin/packages/panda/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Panda(Package): + """PANDA: Parallel AdjaceNcy Decomposition Algorithm""" + homepage = "http://comopt.ifi.uni-heidelberg.de/software/PANDA/index.html" + url = "http://comopt.ifi.uni-heidelberg.de/software/PANDA/downloads/current_panda.tar" + + version('panda', 'b06dc312ee56e13eefea9c915b70fcef') + + # Note: Panda can also be built without MPI support + + depends_on("cmake") + depends_on("mpi") + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake("..", *std_cmake_args) + make() + make("install") -- cgit v1.2.3-70-g09d2 From 8fa8fc239f2afb1f3bd4a22b98f3cc3cbeedf80a Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 22:22:58 -0400 Subject: New package "nauty and Traces" --- var/spack/repos/builtin/packages/nauty/package.py | 83 +++++++++++++++++++++++ 1 file changed, 83 insertions(+) create mode 100644 var/spack/repos/builtin/packages/nauty/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nauty/package.py b/var/spack/repos/builtin/packages/nauty/package.py new file mode 100644 index 0000000000..564855e453 --- /dev/null +++ b/var/spack/repos/builtin/packages/nauty/package.py @@ -0,0 +1,83 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +import shutil +from spack import * + +class Nauty(Package): + """nauty and Traces are programs for computing automorphism groups of + graphsq and digraphs""" + homepage = "http://pallini.di.uniroma1.it/index.html" + url = "http://pallini.di.uniroma1.it/nauty26r5.tar.gz" + + version('26r5', '91b03a7b069962e94fc9aac8831ce8d2') + version('25r9', 'e8ecd08b0892a1fb13329c147f08de6d') + + def install(self, spec, prefix): + configure('--prefix=%s' % prefix) + make() + + exes = [ + "NRswitchg", + "addedgeg", + "amtog", + "biplabg", + "catg", + "complg", + "converseg", + "copyg", + "countg", + "cubhamg", + "deledgeg", + "delptg", + "directg", + "dreadnaut", + "dretodot", + "dretog", + "genbg", + "genbgL", + "geng", + "genquarticg", + "genrang", + "genspecialg", + "gentourng", + "gentreeg", + "hamheuristic", + "labelg", + "linegraphg", + "listg", + "multig", + "newedgeg", + "pickg", + "planarg", + "ranlabg", + "shortg", + "subdivideg", + "twohamg", + "vcolg", + "watercluster2"] + mkdirp(prefix.bin) + for exe in exes: + shutil.copyfile(exe, join_path(prefix.bin, exe)) -- cgit v1.2.3-70-g09d2 From 71e92774ebef0194beaa6a56fa2129fed3df70b1 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sat, 18 Jun 2016 22:47:59 -0400 Subject: New package cddlib --- var/spack/repos/builtin/packages/cddlib/package.py | 46 ++++++++++++++++++++++ 1 file changed, 46 insertions(+) create mode 100644 var/spack/repos/builtin/packages/cddlib/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cddlib/package.py b/var/spack/repos/builtin/packages/cddlib/package.py new file mode 100644 index 0000000000..bec3030e25 --- /dev/null +++ b/var/spack/repos/builtin/packages/cddlib/package.py @@ -0,0 +1,46 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Cddlib(Package): + """The C-library cddlib is a C implementation of the Double Description + Method of Motzkin et al. for generating all vertices (i.e. extreme points) + and extreme rays of a general convex polyhedron in R^d given by a system + of linear inequalities""" + homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/" + url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cddlib-094h.tar.gz" + + version('094h', '1467d270860bbcb26d3ebae424690e7c') + + # Note: It should be possible to build cddlib also without gmp + + depends_on("gmp") + depends_on("libtool") + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make("install") -- cgit v1.2.3-70-g09d2 From d8b9cda632d7a39c580bc7c5bb7f7fea44044f85 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 19 Jun 2016 12:48:47 -0400 Subject: Build Bliss both with and without GMP --- .../builtin/packages/bliss/Makefile.spack.patch | 27 ++++++++++++++++------ 1 file changed, 20 insertions(+), 7 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch index af2386d6cb..19e65ed82b 100644 --- a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch +++ b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch @@ -1,6 +1,6 @@ --- old/Makefile.spack +++ new/Makefile.spack -@@ -0,0 +1,35 @@ +@@ -0,0 +1,48 @@ +# Set PREFIX to the install location for both building and installing +# Set GMP_PREFIX to the location where GMP is installed + @@ -15,24 +15,37 @@ + uintseqhash.cc \ + utils.cc + -+OBJS = $(SRCS:%.cc=%.lo) ++all: libbliss.la bliss libbliss_gmp.la bliss_gmp + -+all: libbliss_gmp.la bliss_gmp -+ -+libbliss_gmp.la: $(OBJS) ++libbliss.la: $(SRCS:%.cc=%.lo) ++ libtool --mode=link --tag=CXX c++ -g -O3 \ ++ -rpath $(PREFIX)/lib -o $@ $^ ++libbliss_gmp.la: $(SRCS:%.cc=%.gmp.lo) + libtool --mode=link --tag=CXX c++ -g -O3 \ + -rpath $(PREFIX)/lib -o $@ $^ -L$(GMP_PREFIX)/lib -lgmp + -+bliss_gmp: bliss.lo libbliss_gmp.la ++bliss: bliss.lo libbliss.la ++ libtool --mode=link --tag=CXX c++ -g -O3 -o $@ $^ ++ ++bliss_gmp: bliss.gmp.lo libbliss_gmp.la + libtool --mode=link --tag=CXX c++ -g -O3 -o $@ $^ + +%.lo: %.cc -+ libtool --mode=compile --tag=CXX c++ -g -O3 -DBLISS_USE_GMP -c $*.cc ++ libtool --mode=compile --tag=CXX c++ -g -O3 -o $@ -c $*.cc ++%.gmp.lo: %.cc ++ libtool --mode=compile --tag=CXX c++ -g -O3 -o $@ \ ++ -c -DBLISS_USE_GMP $*.cc + +install: + mkdir -p $(PREFIX)/bin ++ mkdir -p $(PREFIX)/include + mkdir -p $(PREFIX)/lib ++ libtool --mode=install cp bliss $(PREFIX)/bin/bliss + libtool --mode=install cp bliss_gmp $(PREFIX)/bin/bliss_gmp ++ libtool --mode=install cp bliss_C.h $(PREFIX)/include/bliss_C.h ++ libtool --mode=install cp graph.hh $(PREFIX)/include/graph.hh ++ libtool --mode=install cp utils.hh $(PREFIX)/include/utils.hh ++ libtool --mode=install cp libbliss.la $(PREFIX)/lib/libbliss.la + libtool --mode=install cp libbliss_gmp.la $(PREFIX)/lib/libbliss_gmp.la + +.PHONY: all install -- cgit v1.2.3-70-g09d2 From fa471a4ed1a4f03099db5d7e5ed7b1a3894dcf2e Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 19 Jun 2016 13:46:38 -0400 Subject: Add missing header files to Bliss install --- .../builtin/packages/bliss/Makefile.spack.patch | 23 ++++++++++++++++------ 1 file changed, 17 insertions(+), 6 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch index 19e65ed82b..4f4441bbe9 100644 --- a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch +++ b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch @@ -1,6 +1,6 @@ --- old/Makefile.spack +++ new/Makefile.spack -@@ -0,0 +1,48 @@ +@@ -0,0 +1,59 @@ +# Set PREFIX to the install location for both building and installing +# Set GMP_PREFIX to the location where GMP is installed + @@ -33,18 +33,29 @@ +%.lo: %.cc + libtool --mode=compile --tag=CXX c++ -g -O3 -o $@ -c $*.cc +%.gmp.lo: %.cc -+ libtool --mode=compile --tag=CXX c++ -g -O3 -o $@ \ ++ libtool --mode=compile --tag=CXX c++ -g -O3 -o $@ \ + -c -DBLISS_USE_GMP $*.cc + +install: + mkdir -p $(PREFIX)/bin -+ mkdir -p $(PREFIX)/include ++ mkdir -p $(PREFIX)/include/bliss + mkdir -p $(PREFIX)/lib + libtool --mode=install cp bliss $(PREFIX)/bin/bliss + libtool --mode=install cp bliss_gmp $(PREFIX)/bin/bliss_gmp -+ libtool --mode=install cp bliss_C.h $(PREFIX)/include/bliss_C.h -+ libtool --mode=install cp graph.hh $(PREFIX)/include/graph.hh -+ libtool --mode=install cp utils.hh $(PREFIX)/include/utils.hh ++ libtool --mode=install cp bignum.hh $(PREFIX)/include/bliss/bignum.hh ++ libtool --mode=install cp bliss_C.h $(PREFIX)/include/bliss/bliss_C.h ++ libtool --mode=install cp defs.hh $(PREFIX)/include/bliss/defs.hh ++ libtool --mode=install cp graph.hh $(PREFIX)/include/bliss/graph.hh ++ libtool --mode=install cp heap.hh $(PREFIX)/include/bliss/heap.hh ++ libtool --mode=install cp kqueue.hh $(PREFIX)/include/bliss/kqueue.hh ++ libtool --mode=install cp kstack.hh $(PREFIX)/include/bliss/kstack.hh ++ libtool --mode=install cp orbit.hh $(PREFIX)/include/bliss/orbit.hh ++ libtool --mode=install cp partition.hh \ ++ $(PREFIX)/include/bliss/partition.hh ++ libtool --mode=install cp timer.hh $(PREFIX)/include/bliss/timer.hh ++ libtool --mode=install cp uintseqhash.hh \ ++ $(PREFIX)/include/bliss/uintseqhash.hh ++ libtool --mode=install cp utils.hh $(PREFIX)/include/bliss/utils.hh + libtool --mode=install cp libbliss.la $(PREFIX)/lib/libbliss.la + libtool --mode=install cp libbliss_gmp.la $(PREFIX)/lib/libbliss_gmp.la + -- cgit v1.2.3-70-g09d2 From b4da4425ff5b4b1cc064d5ef42a47f4c8db7cee1 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 19 Jun 2016 13:47:02 -0400 Subject: Add header files to lrslib install --- var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch index afa1c1af13..d4d5e66528 100644 --- a/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch +++ b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch @@ -1,6 +1,6 @@ --- old/Makefile.spack +++ new/Makefile.spack -@@ -0,0 +1,54 @@ +@@ -0,0 +1,57 @@ +# Set PREFIX to the install location for both building and installing +# Set BOOST_PREFIX to the location where BOOST is installed +# Set GMP_PREFIX to the location where GMP is installed @@ -42,6 +42,7 @@ + +install: + mkdir -p $(PREFIX)/bin ++ mkdir -p $(PREFIX)/include + mkdir -p $(PREFIX)/lib + libtool --mode=install cp 2nash $(PREFIX)/bin/2nash + libtool --mode=install cp fourier $(PREFIX)/bin/fourier @@ -52,6 +53,8 @@ + libtool --mode=install cp redund1 $(PREFIX)/bin/redund1 + libtool --mode=install cp setnash $(PREFIX)/bin/setnash + libtool --mode=install cp setnash2 $(PREFIX)/bin/setnash2 ++ libtool --mode=install cp lrsgmp.h $(PREFIX)/include/lrsgmp.h ++ libtool --mode=install cp lrslib.h $(PREFIX)/include/lrslib.h + libtool --mode=install cp liblrsgmp.la $(PREFIX)/lib/liblrsgmp.la + +.PHONY: all install -- cgit v1.2.3-70-g09d2 From a0c0728ea86b21505c9880ee63054cc3696b974b Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 19 Jun 2016 13:47:26 -0400 Subject: New package polymake --- .../repos/builtin/packages/polymake/package.py | 55 ++++++++++++++++++++++ 1 file changed, 55 insertions(+) create mode 100644 var/spack/repos/builtin/packages/polymake/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/polymake/package.py b/var/spack/repos/builtin/packages/polymake/package.py new file mode 100644 index 0000000000..a5c2c053ab --- /dev/null +++ b/var/spack/repos/builtin/packages/polymake/package.py @@ -0,0 +1,55 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Polymake(Package): + """polymake is open source software for research in polyhedral geometry""" + homepage = "https://polymake.org/doku.php" + url = "https://polymake.org/lib/exe/fetch.php/download/polymake-3.0r1.tar.bz2" + + version('3.0r1', '63ecbecf9697c6826724d8a041d2cac0') + + # Note: Could also be built with nauty instead of bliss + + depends_on("bliss") + depends_on("boost") + depends_on("cddlib") + depends_on("gmp") + depends_on("lrslib") + depends_on("mpfr") + depends_on("ppl") + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix, + "--with-bliss=%s" % spec["bliss"].prefix, + "--with-boost=%s" % spec["boost"].prefix, + "--with-cdd=%s" % spec["cddlib"].prefix, + "--with-gmp=%s" % spec["gmp"].prefix, + "--with-lrs=%s" % spec["lrslib"].prefix, + "--with-mpfr=%s" % spec["mpfr"].prefix, + "--with-ppl=%s" % spec["ppl"].prefix) + make() + make("install") -- cgit v1.2.3-70-g09d2 From e43eaad5570009622bf0b19b2a9df2f7e70f8f3e Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 19 Jun 2016 14:11:36 -0400 Subject: New package porta --- .../builtin/packages/porta/Makefile.spack.patch | 23 ++++++++++++ var/spack/repos/builtin/packages/porta/package.py | 43 ++++++++++++++++++++++ 2 files changed, 66 insertions(+) create mode 100644 var/spack/repos/builtin/packages/porta/Makefile.spack.patch create mode 100644 var/spack/repos/builtin/packages/porta/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/porta/Makefile.spack.patch b/var/spack/repos/builtin/packages/porta/Makefile.spack.patch new file mode 100644 index 0000000000..1cd8fcc3c0 --- /dev/null +++ b/var/spack/repos/builtin/packages/porta/Makefile.spack.patch @@ -0,0 +1,23 @@ +--- old/src/Makefile.spack ++++ new/src/Makefile.spack +@@ -0,0 +1,20 @@ ++# Set PREFIX to the install location for both building and installing ++ ++all: valid xporta ++ ++valid: common.lo arith.lo inout.lo log.lo valid.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++ ++xporta: common.lo arith.lo inout.lo log.lo \ ++ porta.lo four_mot.lo portsort.lo largecalc.lo mp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++ ++%.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -c $*.c ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ libtool --mode=install cp valid $(PREFIX)/bin/valid ++ libtool --mode=install cp xporta $(PREFIX)/bin/xporta ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/porta/package.py b/var/spack/repos/builtin/packages/porta/package.py new file mode 100644 index 0000000000..a11a8d477c --- /dev/null +++ b/var/spack/repos/builtin/packages/porta/package.py @@ -0,0 +1,43 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Porta(Package): + """PORTA is a collection of routines for analyzing polytopes and + polyhedra""" + homepage = "http://porta.zib.de" + url = "http://porta.zib.de/porta-1.4.1.tgz" + + version('1.4.1', '585179bf19d214ed364663a5d17bd5fc') + + depends_on("libtool") + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + with working_dir("src"): + make("-f", "Makefile.spack", "PREFIX=%s" % prefix) + make("-f", "Makefile.spack", "PREFIX=%s" % prefix, "install") -- cgit v1.2.3-70-g09d2 From 1be486c90a68ca413cf7e0674065c3ecbe80630d Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 22 Jul 2016 17:02:45 -0500 Subject: Add CGNS package --- var/spack/repos/builtin/packages/cgns/package.py | 73 ++++++++++++++++++++++++ 1 file changed, 73 insertions(+) create mode 100644 var/spack/repos/builtin/packages/cgns/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cgns/package.py b/var/spack/repos/builtin/packages/cgns/package.py new file mode 100644 index 0000000000..ba3fd7f821 --- /dev/null +++ b/var/spack/repos/builtin/packages/cgns/package.py @@ -0,0 +1,73 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Cgns(Package): + """The CFD General Notation System (CGNS) provides a general, portable, + and extensible standard for the storage and retrieval of computational + fluid dynamics (CFD) analysis data.""" + + homepage = "http://cgns.github.io/" + url = "https://github.com/CGNS/CGNS/archive/v3.3.0.tar.gz" + + version('3.3.0', '64e5e8d97144c1462bee9ea6b2a81d7f') + + variant('hdf5', default=True, description='Enable HDF5 interface') + + depends_on('cmake', type='build') + depends_on('hdf5', when='+hdf5') + + def install(self, spec, prefix): + cmake_args = std_cmake_args[:] + + if self.compiler.f77 and self.compiler.fc: + cmake_args.append('-DCGNS_ENABLE_FORTRAN=ON') + else: + cmake_args.append('-DCGNS_ENABLE_FORTRAN=OFF') + + if '+hdf5' in spec: + cmake_args.extend([ + '-DCGNS_ENABLE_HDF5=ON', + '-DHDF5_NEEDS_ZLIB=ON' + ]) + + if spec.satisfies('^hdf5+mpi'): + cmake_args.append('-DHDF5_NEEDS_MPI=ON') + else: + cmake_args.append('-DHDF5_NEEDS_MPI=OFF') + + if spec.satisfies('^hdf5+szip'): + cmake_args.append('-DHDF5_NEEDS_SZIP=ON') + else: + cmake_args.append('-DHDF5_NEEDS_SZIP=OFF') + else: + cmake_args.append('-DCGNS_ENABLE_HDF5=OFF') + + with working_dir('spack-build', create=True): + cmake('..', *cmake_args) + + make() + make('install') -- cgit v1.2.3-70-g09d2 From 158deae62599e91c90653857484b4fc7b62f48fb Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Wed, 10 Aug 2016 13:51:57 -0400 Subject: Update curl to 7.50.1 --- var/spack/repos/builtin/packages/curl/package.py | 1 + 1 file changed, 1 insertion(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/curl/package.py b/var/spack/repos/builtin/packages/curl/package.py index 79570205fa..4954e435c0 100644 --- a/var/spack/repos/builtin/packages/curl/package.py +++ b/var/spack/repos/builtin/packages/curl/package.py @@ -32,6 +32,7 @@ class Curl(Package): homepage = "http://curl.haxx.se" url = "http://curl.haxx.se/download/curl-7.46.0.tar.bz2" + version('7.50.1', '015f6a0217ca6f2c5442ca406476920b') version('7.49.1', '6bb1f7af5b58b30e4e6414b8c1abccab') version('7.47.1', '9ea3123449439bbd960cd25cf98796fb') version('7.46.0', '9979f989a2a9930d10f1b3deeabc2148') -- cgit v1.2.3-70-g09d2 From 58d770406062de9f72bc470c30f5b0ac4b841438 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 29 Jul 2016 16:49:46 -0500 Subject: Overhaul of compression libraries --- var/spack/repos/builtin/packages/expat/package.py | 16 +++---- .../repos/builtin/packages/jsoncpp/package.py | 50 ++++++++++++++++++++++ .../repos/builtin/packages/libxml2/package.py | 2 + var/spack/repos/builtin/packages/lz4/package.py | 44 +++++++++++++++++++ var/spack/repos/builtin/packages/lzo/package.py | 1 + var/spack/repos/builtin/packages/nettle/package.py | 4 +- var/spack/repos/builtin/packages/xz/package.py | 1 + var/spack/repos/builtin/packages/zlib/package.py | 1 + 8 files changed, 110 insertions(+), 9 deletions(-) create mode 100644 var/spack/repos/builtin/packages/jsoncpp/package.py create mode 100644 var/spack/repos/builtin/packages/lz4/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/expat/package.py b/var/spack/repos/builtin/packages/expat/package.py index 7d0fdae1d4..7e56bddd15 100644 --- a/var/spack/repos/builtin/packages/expat/package.py +++ b/var/spack/repos/builtin/packages/expat/package.py @@ -28,15 +28,15 @@ from spack import * class Expat(Package): """ is an XML parser library written in C""" homepage = "http://expat.sourceforge.net/" - url = "http://downloads.sourceforge.net/project/expat/expat/2.1.0/expat-2.1.0.tar.gz" - version('2.1.0', 'dd7dab7a5fea97d2a6a43f511449b7cd') - - depends_on('cmake', type='build') + version('2.2.0', '2f47841c829facb346eb6e3fab5212e2', + url="http://downloads.sourceforge.net/project/expat/expat/2.2.0/expat-2.2.0.tar.bz2") + version('2.1.0', 'dd7dab7a5fea97d2a6a43f511449b7cd', + url="http://downloads.sourceforge.net/project/expat/expat/2.1.0/expat-2.1.0.tar.gz") def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) - with working_dir('spack-build', create=True): - cmake('..', *std_cmake_args) - make() - make('install') + make() + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/jsoncpp/package.py b/var/spack/repos/builtin/packages/jsoncpp/package.py new file mode 100644 index 0000000000..6eb4e93b5c --- /dev/null +++ b/var/spack/repos/builtin/packages/jsoncpp/package.py @@ -0,0 +1,50 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Jsoncpp(Package): + """JsonCpp is a C++ library that allows manipulating JSON values, + including serialization and deserialization to and from strings. + It can also preserve existing comment in unserialization/serialization + steps, making it a convenient format to store user input files.""" + + homepage = "https://github.com/open-source-parsers/jsoncpp" + url = "https://github.com/open-source-parsers/jsoncpp/archive/1.7.3.tar.gz" + + version('1.7.3', 'aff6bfb5b81d9a28785429faa45839c5') + + # Avoid circular dependency + #depends_on('cmake~jsoncpp', type='build') + depends_on('cmake', type='build') + # depends_on('python', type='test') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake('..', '-DBUILD_SHARED_LIBS=ON', *std_cmake_args) + + make() + # make('test') # Python needed to run tests + make('install') diff --git a/var/spack/repos/builtin/packages/libxml2/package.py b/var/spack/repos/builtin/packages/libxml2/package.py index 0f4810fa8a..214a027805 100644 --- a/var/spack/repos/builtin/packages/libxml2/package.py +++ b/var/spack/repos/builtin/packages/libxml2/package.py @@ -32,6 +32,7 @@ class Libxml2(Package): homepage = "http://xmlsoft.org" url = "http://xmlsoft.org/sources/libxml2-2.9.2.tar.gz" + version('2.9.4', 'ae249165c173b1ff386ee8ad676815f5') version('2.9.2', '9e6a9aca9d155737868b3dc5fd82f788') variant('python', default=False, description='Enable Python support') @@ -53,4 +54,5 @@ class Libxml2(Package): *python_args) make() + make("check") make("install") diff --git a/var/spack/repos/builtin/packages/lz4/package.py b/var/spack/repos/builtin/packages/lz4/package.py new file mode 100644 index 0000000000..89356a607c --- /dev/null +++ b/var/spack/repos/builtin/packages/lz4/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Lz4(Package): + """LZ4 is lossless compression algorithm, providing compression speed + at 400 MB/s per core, scalable with multi-cores CPU. It also features + an extremely fast decoder, with speed in multiple GB/s per core, + typically reaching RAM speed limits on multi-core systems.""" + + homepage = "http://cyan4973.github.io/lz4/" + url = "https://github.com/Cyan4973/lz4/archive/r131.tar.gz" + + version('131', '42b09fab42331da9d3fb33bd5c560de9') + + # depends_on('valgrind', type='test') + + def install(self, spec, prefix): + make() + # make('test') # requires valgrind to be installed + make('install', 'PREFIX={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/lzo/package.py b/var/spack/repos/builtin/packages/lzo/package.py index 0961bbb58c..7702186cbd 100644 --- a/var/spack/repos/builtin/packages/lzo/package.py +++ b/var/spack/repos/builtin/packages/lzo/package.py @@ -46,4 +46,5 @@ class Lzo(Package): configure(*configure_args) make() make('check') + make('test') # more exhaustive test make('install') diff --git a/var/spack/repos/builtin/packages/nettle/package.py b/var/spack/repos/builtin/packages/nettle/package.py index 02e9ef5f1e..52644fa8a4 100644 --- a/var/spack/repos/builtin/packages/nettle/package.py +++ b/var/spack/repos/builtin/packages/nettle/package.py @@ -29,9 +29,10 @@ class Nettle(Package): """The Nettle package contains the low-level cryptographic library that is designed to fit easily in many contexts.""" - homepage = "http://www.example.com" + homepage = "https://www.lysator.liu.se/~nisse/nettle/" url = "http://ftp.gnu.org/gnu/nettle/nettle-2.7.1.tar.gz" + version('3.2', 'afb15b4764ebf1b4e6d06c62bd4d29e4') version('2.7', '2caa1bd667c35db71becb93c5d89737f') depends_on('gmp') @@ -39,4 +40,5 @@ class Nettle(Package): def install(self, spec, prefix): configure("--prefix=%s" % prefix) make() + make("check") make("install") diff --git a/var/spack/repos/builtin/packages/xz/package.py b/var/spack/repos/builtin/packages/xz/package.py index a8ab959a62..5b46e838ed 100644 --- a/var/spack/repos/builtin/packages/xz/package.py +++ b/var/spack/repos/builtin/packages/xz/package.py @@ -39,4 +39,5 @@ class Xz(Package): def install(self, spec, prefix): configure("--prefix=%s" % prefix) make() + make("check") make("install") diff --git a/var/spack/repos/builtin/packages/zlib/package.py b/var/spack/repos/builtin/packages/zlib/package.py index 6d799fb05a..7145b78d63 100644 --- a/var/spack/repos/builtin/packages/zlib/package.py +++ b/var/spack/repos/builtin/packages/zlib/package.py @@ -38,4 +38,5 @@ class Zlib(Package): configure("--prefix=%s" % prefix) make() + make("test") make("install") -- cgit v1.2.3-70-g09d2 From ee5e20dae3034032d166bd5361811530397a503e Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 1 Aug 2016 11:18:48 -0500 Subject: Add dependencies to libarchive and cmake --- var/spack/repos/builtin/packages/cmake/package.py | 85 ++++++++++++++++++---- .../repos/builtin/packages/jsoncpp/package.py | 2 - .../repos/builtin/packages/libarchive/package.py | 43 ++++++++++- var/spack/repos/builtin/packages/lzma/package.py | 48 ++++++++++++ 4 files changed, 160 insertions(+), 18 deletions(-) create mode 100644 var/spack/repos/builtin/packages/lzma/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index 90a7c20d19..7789d67f88 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -31,6 +31,7 @@ class Cmake(Package): homepage = 'https://www.cmake.org' url = 'https://cmake.org/files/v3.4/cmake-3.4.3.tar.gz' + version('3.6.1', 'd6dd661380adacdb12f41b926ec99545') version('3.6.0', 'aa40fbecf49d99c083415c2411d12db9') version('3.5.2', '701386a1b5ec95f8d1075ecf96383e02') version('3.5.1', 'ca051f4a66375c89d1a524e726da0296') @@ -41,19 +42,30 @@ class Cmake(Package): version('3.0.2', 'db4c687a31444a929d2fdc36c4dfb95f') version('2.8.10.2', '097278785da7182ec0aea8769d06860c') - variant('ncurses', default=True, - description='Enables the build of the ncurses gui') - variant('openssl', default=True, - description="Enables CMake's OpenSSL features") - variant('qt', default=False, description='Enables the build of cmake-gui') - variant('doc', default=False, - description='Enables the generation of html and man page docs') - - depends_on('ncurses', when='+ncurses') - depends_on('openssl', when='+openssl') - depends_on('qt', when='+qt') + variant('curl', default=True, description='Build external curl library') + variant('expat', default=True, description='Build external expat library') + # variant('jsoncpp', default=True, description='Build external jsoncpp library') + variant('zlib', default=True, description='Build external zlib library') + variant('bzip2', default=True, description='Build external bzip2 library') + variant('xz', default=True, description='Build external lzma library') + variant('archive', default=True, description='Build external archive library') + variant('qt', default=False, description='Enables the build of cmake-gui') + variant('doc', default=False, description='Enables the generation of html and man page documentation') + variant('openssl', default=True, description="Enables CMake's OpenSSL features") + variant('ncurses', default=True, description='Enables the build of the ncurses gui') + + depends_on('curl', when='+curl') + depends_on('expat', when='+expat') + # depends_on('jsoncpp', when='+jsoncpp') # circular dependency + depends_on('zlib', when='+zlib') + depends_on('bzip2', when='+bzip2') + depends_on('xz', when='+xz') + depends_on('libarchive', when='+archive') + depends_on('qt', when='+qt') depends_on('python@2.7.11:', when='+doc', type='build') - depends_on('py-sphinx', when='+doc', type='build') + depends_on('py-sphinx', when='+doc', type='build') + depends_on('openssl', when='+openssl') + depends_on('ncurses', when='+ncurses') def url_for_version(self, version): """Handle CMake's version-based custom URLs.""" @@ -77,11 +89,51 @@ class Cmake(Package): self.validate(spec) # configure, build, install: - options = ['--prefix=%s' % prefix] - options.append('--parallel=%s' % str(make_jobs)) + options = [ + '--prefix={0}'.format(prefix), + '--parallel={0}'.format(make_jobs) + ] + + if '+curl' in spec: + options.append('--system-curl') + else: + options.append('--no-system-curl') + + if '+expat' in spec: + options.append('--system-expat') + else: + options.append('--no-system-expat') + + # if '+jsoncpp' in spec: + # options.append('--system-jsoncpp') + # else: + # options.append('--no-system-jsoncpp') + options.append('--no-system-jsoncpp') + + if '+zlib' in spec: + options.append('--system-zlib') + else: + options.append('--no-system-zlib') + + if '+bzip2' in spec: + options.append('--system-bzip2') + else: + options.append('--no-system-bzip2') + + if '+xz' in spec: + options.append('--system-liblzma') + else: + options.append('--no-system-liblzma') + + if '+archive' in spec: + options.append('--system-libarchive') + else: + options.append('--no-system-libarchive') if '+qt' in spec: options.append('--qt-gui') + else: + options.append('--no-qt-gui') if '+doc' in spec: options.append('--sphinx-html') @@ -91,6 +143,9 @@ class Cmake(Package): options.append('--') options.append('-DCMAKE_USE_OPENSSL=ON') - configure(*options) + bootstrap = Executable('./bootstrap') + bootstrap(*options) + make() + make('test') make('install') diff --git a/var/spack/repos/builtin/packages/jsoncpp/package.py b/var/spack/repos/builtin/packages/jsoncpp/package.py index 6eb4e93b5c..77f18cb6ab 100644 --- a/var/spack/repos/builtin/packages/jsoncpp/package.py +++ b/var/spack/repos/builtin/packages/jsoncpp/package.py @@ -36,8 +36,6 @@ class Jsoncpp(Package): version('1.7.3', 'aff6bfb5b81d9a28785429faa45839c5') - # Avoid circular dependency - #depends_on('cmake~jsoncpp', type='build') depends_on('cmake', type='build') # depends_on('python', type='test') diff --git a/var/spack/repos/builtin/packages/libarchive/package.py b/var/spack/repos/builtin/packages/libarchive/package.py index 0cf3932957..db8f4e0065 100644 --- a/var/spack/repos/builtin/packages/libarchive/package.py +++ b/var/spack/repos/builtin/packages/libarchive/package.py @@ -31,11 +31,52 @@ class Libarchive(Package): homepage = "http://www.libarchive.org" url = "http://www.libarchive.org/downloads/libarchive-3.1.2.tar.gz" + version('3.2.1', 'afa257047d1941a565216edbf0171e72') version('3.1.2', 'efad5a503f66329bb9d2f4308b5de98a') version('3.1.1', '1f3d883daf7161a0065e42a15bbf168f') version('3.1.0', '095a287bb1fd687ab50c85955692bf3a') + variant('zlib', default=True, description='Build support for gzip through zlib') + variant('bzip2', default=True, description='Build support for bzip2 through bz2lib') + variant('lzma', default=True, description='Build support for lzma through lzmadec') + variant('lz4', default=True, description='Build support for lz4 through liblz4') + variant('xz', default=True, description='Build support for xz through lzma') + variant('lzo', default=True, description='Build support for lzop through liblzo2') + variant('nettle', default=True, description='Build with crypto support from Nettle') + variant('openssl', default=True, description='Build support for mtree and xar hashes through openssl') + variant('libxml2', default=True, description='Build support for xar through libxml2') + variant('expat', default=True, description='Build support for xar through expat') + + depends_on('zlib', when='+zlib') + depends_on('bzip2', when='+bzip2') + depends_on('lzma', when='+lzma') + depends_on('lz4', when='+lz4') + depends_on('xz', when='+xz') + depends_on('lzo', when='+lzo') + depends_on('nettle', when='+nettle') + depends_on('openssl', when='+openssl') + depends_on('libxml2', when='+libxml2') + depends_on('expat', when='+expat') + def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + def variant_to_bool(variant): + return 'with' if variant in spec else 'without' + + config_args = [ + '--prefix={0}'.format(prefix), + '--{0}-zlib'.format(variant_to_bool('+zlib')), + '--{0}-bz2lib'.format(variant_to_bool('+bzip2')), + '--{0}-lzmadec'.format(variant_to_bool('+lzma')), + '--{0}-lz4'.format(variant_to_bool('+lz4')), + '--{0}-lzma'.format(variant_to_bool('+xz')), + '--{0}-lzo2'.format(variant_to_bool('+lzo')), + '--{0}-nettle'.format(variant_to_bool('+nettle')), + '--{0}-openssl'.format(variant_to_bool('+openssl')), + '--{0}-xml2'.format(variant_to_bool('+libxml2')), + '--{0}-expat'.format(variant_to_bool('+expat')) + ] + + configure(*config_args) make() + make("check") make("install") diff --git a/var/spack/repos/builtin/packages/lzma/package.py b/var/spack/repos/builtin/packages/lzma/package.py new file mode 100644 index 0000000000..f363569930 --- /dev/null +++ b/var/spack/repos/builtin/packages/lzma/package.py @@ -0,0 +1,48 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Lzma(Package): + """LZMA Utils are legacy data compression software with high compression + ratio. LZMA Utils are no longer developed, although critical bugs may be + fixed as long as fixing them doesn't require huge changes to the code. + + Users of LZMA Utils should move to XZ Utils. XZ Utils support the legacy + .lzma format used by LZMA Utils, and can also emulate the command line + tools of LZMA Utils. This should make transition from LZMA Utils to XZ + Utils relatively easy.""" + + homepage = "http://tukaani.org/lzma/" + url = "http://tukaani.org/lzma/lzma-4.32.7.tar.gz" + + version('4.32.7', '2a748b77a2f8c3cbc322dbd0b4c9d06a') + + def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) + + make() + make('check') + make('install') -- cgit v1.2.3-70-g09d2 From 534e1cbf1b1f11ce37e216e2ebf48d623846120b Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 1 Aug 2016 12:23:39 -0500 Subject: Some tests don't pass with Intel compilers --- var/spack/repos/builtin/packages/cmake/package.py | 50 ++++++---------------- .../repos/builtin/packages/libarchive/package.py | 2 +- 2 files changed, 13 insertions(+), 39 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index 7789d67f88..da94de8dd7 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -88,48 +88,22 @@ class Cmake(Package): # Consistency check self.validate(spec) + def variant_to_bool(variant): + return 'system' if variant in spec else 'no-system' + # configure, build, install: options = [ '--prefix={0}'.format(prefix), - '--parallel={0}'.format(make_jobs) + '--parallel={0}'.format(make_jobs), + '--{0}-curl'.format(variant_to_bool('+curl')), + '--{0}-expat'.format(variant_to_bool('+expat')), + '--{0}-jsoncpp'.format(variant_to_bool('+jsoncpp')), + '--{0}-zlib'.format(variant_to_bool('+zlib')), + '--{0}-bzip2'.format(variant_to_bool('+bzip2')), + '--{0}-liblzma'.format(variant_to_bool('+xz')), + '--{0}-libarchive'.format(variant_to_bool('+archive')) ] - if '+curl' in spec: - options.append('--system-curl') - else: - options.append('--no-system-curl') - - if '+expat' in spec: - options.append('--system-expat') - else: - options.append('--no-system-expat') - - # if '+jsoncpp' in spec: - # options.append('--system-jsoncpp') - # else: - # options.append('--no-system-jsoncpp') - options.append('--no-system-jsoncpp') - - if '+zlib' in spec: - options.append('--system-zlib') - else: - options.append('--no-system-zlib') - - if '+bzip2' in spec: - options.append('--system-bzip2') - else: - options.append('--no-system-bzip2') - - if '+xz' in spec: - options.append('--system-liblzma') - else: - options.append('--no-system-liblzma') - - if '+archive' in spec: - options.append('--system-libarchive') - else: - options.append('--no-system-libarchive') - if '+qt' in spec: options.append('--qt-gui') else: @@ -147,5 +121,5 @@ class Cmake(Package): bootstrap(*options) make() - make('test') + # make('test') # some tests fail, takes forever make('install') diff --git a/var/spack/repos/builtin/packages/libarchive/package.py b/var/spack/repos/builtin/packages/libarchive/package.py index db8f4e0065..2397075d42 100644 --- a/var/spack/repos/builtin/packages/libarchive/package.py +++ b/var/spack/repos/builtin/packages/libarchive/package.py @@ -78,5 +78,5 @@ class Libarchive(Package): configure(*config_args) make() - make("check") + # make("check") # cannot build test suite with Intel compilers make("install") -- cgit v1.2.3-70-g09d2 From 5fc20487e488c2306b36d83e2188554aebae4b31 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 1 Aug 2016 12:37:36 -0500 Subject: Flake8 and formatting changes --- var/spack/repos/builtin/packages/cmake/package.py | 4 ++-- var/spack/repos/builtin/packages/libarchive/package.py | 5 +++-- var/spack/repos/builtin/packages/libxml2/package.py | 15 ++++++++------- var/spack/repos/builtin/packages/nettle/package.py | 7 ++++--- var/spack/repos/builtin/packages/xz/package.py | 7 ++++--- var/spack/repos/builtin/packages/zlib/package.py | 6 +++--- 6 files changed, 24 insertions(+), 20 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index da94de8dd7..d8b4eefff4 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -44,7 +44,7 @@ class Cmake(Package): variant('curl', default=True, description='Build external curl library') variant('expat', default=True, description='Build external expat library') - # variant('jsoncpp', default=True, description='Build external jsoncpp library') + # variant('jsoncpp', default=True, description='Build external jsoncpp library') # NOQA: ignore=E501 variant('zlib', default=True, description='Build external zlib library') variant('bzip2', default=True, description='Build external bzip2 library') variant('xz', default=True, description='Build external lzma library') @@ -88,7 +88,7 @@ class Cmake(Package): # Consistency check self.validate(spec) - def variant_to_bool(variant): + def variant_to_bool(variant): return 'system' if variant in spec else 'no-system' # configure, build, install: diff --git a/var/spack/repos/builtin/packages/libarchive/package.py b/var/spack/repos/builtin/packages/libarchive/package.py index 2397075d42..387af47b26 100644 --- a/var/spack/repos/builtin/packages/libarchive/package.py +++ b/var/spack/repos/builtin/packages/libarchive/package.py @@ -77,6 +77,7 @@ class Libarchive(Package): ] configure(*config_args) + make() - # make("check") # cannot build test suite with Intel compilers - make("install") + # make('check') # cannot build test suite with Intel compilers + make('install') diff --git a/var/spack/repos/builtin/packages/libxml2/package.py b/var/spack/repos/builtin/packages/libxml2/package.py index 214a027805..6b25097bcd 100644 --- a/var/spack/repos/builtin/packages/libxml2/package.py +++ b/var/spack/repos/builtin/packages/libxml2/package.py @@ -45,14 +45,15 @@ class Libxml2(Package): def install(self, spec, prefix): if '+python' in spec: - python_args = ["--with-python=%s" % spec['python'].prefix, - "--with-python-install-dir=%s" % site_packages_dir] + python_args = [ + '--with-python={0}'.format(spec['python'].prefix), + '--with-python-install-dir={0}'.format(site_packages_dir) + ] else: - python_args = ["--without-python"] + python_args = ['--without-python'] - configure("--prefix=%s" % prefix, - *python_args) + configure('--prefix={0}'.format(prefix), *python_args) make() - make("check") - make("install") + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/nettle/package.py b/var/spack/repos/builtin/packages/nettle/package.py index 52644fa8a4..bf49423605 100644 --- a/var/spack/repos/builtin/packages/nettle/package.py +++ b/var/spack/repos/builtin/packages/nettle/package.py @@ -38,7 +38,8 @@ class Nettle(Package): depends_on('gmp') def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) + make() - make("check") - make("install") + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/xz/package.py b/var/spack/repos/builtin/packages/xz/package.py index 5b46e838ed..815d898504 100644 --- a/var/spack/repos/builtin/packages/xz/package.py +++ b/var/spack/repos/builtin/packages/xz/package.py @@ -37,7 +37,8 @@ class Xz(Package): version('5.2.2', 'f90c9a0c8b259aee2234c4e0d7fd70af') def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) + make() - make("check") - make("install") + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/zlib/package.py b/var/spack/repos/builtin/packages/zlib/package.py index 7145b78d63..8834a05804 100644 --- a/var/spack/repos/builtin/packages/zlib/package.py +++ b/var/spack/repos/builtin/packages/zlib/package.py @@ -35,8 +35,8 @@ class Zlib(Package): version('1.2.8', '44d667c142d7cda120332623eab69f40') def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) make() - make("test") - make("install") + make('test') + make('install') -- cgit v1.2.3-70-g09d2 From b47357d73c66c3ae9f2a5fa6bcba011b14f1d162 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Thu, 4 Aug 2016 15:07:43 -0500 Subject: Add patch for Intel compilers --- .../builtin/packages/cmake/intel-c-gnu11.patch | 23 ++++++++++++++++++++++ var/spack/repos/builtin/packages/cmake/package.py | 4 ++++ 2 files changed, 27 insertions(+) create mode 100644 var/spack/repos/builtin/packages/cmake/intel-c-gnu11.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cmake/intel-c-gnu11.patch b/var/spack/repos/builtin/packages/cmake/intel-c-gnu11.patch new file mode 100644 index 0000000000..afe6f871ec --- /dev/null +++ b/var/spack/repos/builtin/packages/cmake/intel-c-gnu11.patch @@ -0,0 +1,23 @@ +diff --git a/Modules/Compiler/Intel-C.cmake b/Modules/Compiler/Intel-C.cmake +index eb9602a..edca154 100644 +--- a/Modules/Compiler/Intel-C.cmake ++++ b/Modules/Compiler/Intel-C.cmake +@@ -16,14 +16,14 @@ endif() + + if (NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 15.0.0) + set(CMAKE_C11_STANDARD_COMPILE_OPTION "${_std}=c11") +- set(CMAKE_C11_EXTENSION_COMPILE_OPTION "${_std}=c11") ++ set(CMAKE_C11_EXTENSION_COMPILE_OPTION "${_std}=gnu11") + endif() + +-if (NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 12.1) ++if (NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 12.0) + set(CMAKE_C90_STANDARD_COMPILE_OPTION "${_std}=c89") +- set(CMAKE_C90_EXTENSION_COMPILE_OPTION "${_std}=c89") ++ set(CMAKE_C90_EXTENSION_COMPILE_OPTION "${_std}=gnu89") + set(CMAKE_C99_STANDARD_COMPILE_OPTION "${_std}=c99") +- set(CMAKE_C99_EXTENSION_COMPILE_OPTION "${_std}=c99") ++ set(CMAKE_C99_EXTENSION_COMPILE_OPTION "${_std}=gnu99") + endif() + + if(NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 12.1) diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index d8b4eefff4..4e2c37993c 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -67,6 +67,10 @@ class Cmake(Package): depends_on('openssl', when='+openssl') depends_on('ncurses', when='+ncurses') + # Cannot build with Intel, should be fixed in 3.6.2 + # https://gitlab.kitware.com/cmake/cmake/issues/16226 + patch('intel-c-gnu11.patch', when='@3.6.0:3.6.1') + def url_for_version(self, version): """Handle CMake's version-based custom URLs.""" return 'https://cmake.org/files/v%s/cmake-%s.tar.gz' % ( -- cgit v1.2.3-70-g09d2 From 11e595089d14423025c5c46eedb568616181e19f Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 10 Jun 2016 09:25:53 -0500 Subject: Matplotlib overhaul --- .../repos/builtin/packages/py-cycler/package.py | 39 ++++++++++ .../builtin/packages/py-matplotlib/package.py | 84 +++++++++++----------- .../repos/builtin/packages/py2cairo/package.py | 43 +++++++++++ .../repos/builtin/packages/pygobject/package.py | 45 ++++++++++++ var/spack/repos/builtin/packages/pygtk/package.py | 48 +++++++++++++ var/spack/repos/builtin/packages/qhull/package.py | 2 +- .../repos/builtin/packages/wxPython/package.py | 47 ++++++++++++ 7 files changed, 267 insertions(+), 41 deletions(-) create mode 100644 var/spack/repos/builtin/packages/py-cycler/package.py create mode 100644 var/spack/repos/builtin/packages/py2cairo/package.py create mode 100644 var/spack/repos/builtin/packages/pygobject/package.py create mode 100644 var/spack/repos/builtin/packages/pygtk/package.py create mode 100644 var/spack/repos/builtin/packages/wxPython/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-cycler/package.py b/var/spack/repos/builtin/packages/py-cycler/package.py new file mode 100644 index 0000000000..764239d5f3 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-cycler/package.py @@ -0,0 +1,39 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyCycler(Package): + """Composable style cycles.""" + + homepage = "http://matplotlib.org/cycler/" + url = "https://github.com/matplotlib/cycler/archive/v0.10.0.tar.gz" + + version('0.10.0', '83dd0df7810e838b59e4dd9fa6e2d198') + + extends('python') + + def install(self, spec, prefix): + python('setup.py', 'install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index c454a47ec3..c1400a6c18 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -23,59 +23,63 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * -import os + class PyMatplotlib(Package): - """Python plotting package.""" + """matplotlib is a python 2D plotting library which produces publication + quality figures in a variety of hardcopy formats and interactive + environments across platforms.""" + homepage = "https://pypi.python.org/pypi/matplotlib" url = "https://pypi.python.org/packages/source/m/matplotlib/matplotlib-1.4.2.tar.gz" + version('1.5.1', 'f51847d8692cb63df64cd0bd0304fd20') version('1.4.2', '7d22efb6cce475025733c50487bd8898') version('1.4.3', '86af2e3e3c61849ac7576a6f5ca44267') variant('gui', default=False, description='Enable GUI') - variant('ipython', default=False, description='Enable ipython support') - extends('python', ignore=r'bin/nosetests.*$|bin/pbr$') + # Required dependencies + extends('python@2.7:2.8,3.4:3.5', ignore=r'bin/nosetests.*$|bin/pbr$') + #extends('python', ignore=r'bin/nosetests.*$|bin/pbr$') + depends_on('py-numpy@1.6:') + depends_on('py-setuptools') + depends_on('py-dateutil@1.1:') + depends_on('py-pyparsing') + depends_on('libpng@1.2:') + depends_on('py-pytz') + depends_on('freetype@2.3:') + depends_on('py-cycler@0.9:') + # depends_on('py-tornado') + + # Optional GUI framework + depends_on('tk@8.3:', when='+gui') + depends_on('py-pyqt@4.0:', when='+gui') + depends_on('pygtk@2.4:', when='+gui') + depends_on('wxPython@2.8:', when='+gui') + + # Optional external programs + depends_on('ImageMagick') - depends_on('py-setuptools', type='build') - depends_on('py-pyside', when='+gui', type=nolink) - depends_on('py-ipython', when='+ipython', type=nolink) - depends_on('py-pyparsing', type=nolink) - depends_on('py-six', type=nolink) - depends_on('py-dateutil', type=nolink) - depends_on('py-pytz', type=nolink) - depends_on('py-nose', type=nolink) - depends_on('py-numpy', type=nolink) - depends_on('py-mock', type=nolink) - depends_on('py-pbr', type=nolink) - depends_on('py-funcsigs', type=nolink) + # Optional dependencies + depends_on('py-pillow') + depends_on('pkg-config') - depends_on('pkg-config', type='build') - depends_on('freetype') - depends_on('qt', when='+gui') - depends_on('bzip2') - depends_on('tcl', when='+gui') - depends_on('tk', when='+gui') - depends_on('qhull') + # Required libraries that ship with matplotlib + # depends_on('agg@2.4:') + depends_on('qhull@2012.1') + # depends_on('ttconv') + depends_on('py-six@1.9.0:') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + site_packages = '{0}/lib/python{1}/site-packages'.format( + prefix, spec['python'].version.up_to(2)) + + # site-packages directory must already exist + mkdirp(site_packages) - if str(self.version) in ['1.4.2', '1.4.3']: - # hack to fix configuration file - config_file = None - for p, d, f in os.walk(prefix.lib): - for file in f: - if file.find('matplotlibrc') != -1: - config_file = join_path(p, 'matplotlibrc') - print config_file - if config_file is None: - raise InstallError('could not find config file') - filter_file(r'backend : pyside', - 'backend : Qt4Agg', - config_file) - filter_file(r'#backend.qt4 : PyQt4', - 'backend.qt4 : PySide', - config_file) + # PYTHONPATH must include site-packages directory + env['PYTHONPATH'] += ':{0}'.format(site_packages) + + python('setup.py', 'install', '--prefix=%s' % prefix) diff --git a/var/spack/repos/builtin/packages/py2cairo/package.py b/var/spack/repos/builtin/packages/py2cairo/package.py new file mode 100644 index 0000000000..f74868e6d4 --- /dev/null +++ b/var/spack/repos/builtin/packages/py2cairo/package.py @@ -0,0 +1,43 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Py2cairo(Package): + """Pycairo is a set of Python bindings for the cairo graphics library.""" + + homepage = "https://cairographics.org/pycairo/" + url = "https://cairographics.org/releases/py2cairo-1.10.0.tar.bz2" + + version('1.10.0', '20337132c4ab06c1146ad384d55372c5') + + depends_on('python@2.6:2.7') + depends_on('cairo@1.10.0:') + + def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) + + make() + make('install') diff --git a/var/spack/repos/builtin/packages/pygobject/package.py b/var/spack/repos/builtin/packages/pygobject/package.py new file mode 100644 index 0000000000..89cf13a349 --- /dev/null +++ b/var/spack/repos/builtin/packages/pygobject/package.py @@ -0,0 +1,45 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Pygobject(Package): + """PyGObject is a Python extension module that gives clean and consistent + access to the entire GNOME software platform through the use of GObject + Introspection.""" + + homepage = "https://wiki.gnome.org/Projects/PyGObject" + url = "http://ftp.gnome.org/pub/GNOME/sources/pygobject/3.10/pygobject-3.10.2.tar.xz" + + version('3.10.2', 'f311155be8510df6ad8e4edf1cb463d4') + + depends_on('python@2.7:') + + def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix), + '--with-python={0}/python'.format(spec['python'].prefix.bin)) + + make() + make('install') diff --git a/var/spack/repos/builtin/packages/pygtk/package.py b/var/spack/repos/builtin/packages/pygtk/package.py new file mode 100644 index 0000000000..134bfd47b6 --- /dev/null +++ b/var/spack/repos/builtin/packages/pygtk/package.py @@ -0,0 +1,48 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Pygtk(Package): + """PyGTK lets you to easily create programs with a graphical user + interface using the Python programming language.""" + + homepage = "http://www.pygtk.org/" + url = "http://ftp.gnome.org/pub/GNOME/sources/pygtk/2.24/pygtk-2.24.0.tar.gz" + + version('2.24.0', 'd27c7f245a9e027f6b6cd9acb7468e36') + + depends_on('python@2.3.5:') + depends_on('pygobject@2.21.3:') + depends_on('pycairo@1.0.2:') + depends_on('glib@2.8.0:') + depends_on('gtkplus') + depends_on('py-numpy') + + def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) + + make() + make('install') diff --git a/var/spack/repos/builtin/packages/qhull/package.py b/var/spack/repos/builtin/packages/qhull/package.py index 2733d8b652..2a06750ffd 100644 --- a/var/spack/repos/builtin/packages/qhull/package.py +++ b/var/spack/repos/builtin/packages/qhull/package.py @@ -40,7 +40,7 @@ class Qhull(Package): version('7.2.0', 'e6270733a826a6a7c32b796e005ec3dc', url="http://www.qhull.org/download/qhull-2015-src-7.2.0.tgz") - version('1.0', 'd0f978c0d8dfb2e919caefa56ea2953c', + version('2012.1', 'd0f978c0d8dfb2e919caefa56ea2953c', url="http://www.qhull.org/download/qhull-2012.1-src.tgz") # https://github.com/qhull/qhull/pull/5 diff --git a/var/spack/repos/builtin/packages/wxPython/package.py b/var/spack/repos/builtin/packages/wxPython/package.py new file mode 100644 index 0000000000..4f2bcce5ec --- /dev/null +++ b/var/spack/repos/builtin/packages/wxPython/package.py @@ -0,0 +1,47 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Wxpython(Package): + """A blending of the wxWidgets C++ class library with the Python + programming language.""" + + homepage = "http://www.wxpython.org/" + url = "http://downloads.sourceforge.net/wxpython/wxPython-src-3.0.2.0.tar.bz2" + + version('3.0.2.0', '922b02ff2c0202a7bf1607c98bbbbc04') + + depends_on('python') + depends_on('libpng') + depends_on('zlib') + depends_on('jpeg') + depends_on('libtiff') + + def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) + + make() + make('install') -- cgit v1.2.3-70-g09d2 From e905ce16c90c98acba98fe30a1d568244c70ea1c Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 10 Jun 2016 15:13:01 -0500 Subject: Flake8 --- var/spack/repos/builtin/packages/py-matplotlib/package.py | 1 - 1 file changed, 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index c1400a6c18..b988161301 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -42,7 +42,6 @@ class PyMatplotlib(Package): # Required dependencies extends('python@2.7:2.8,3.4:3.5', ignore=r'bin/nosetests.*$|bin/pbr$') - #extends('python', ignore=r'bin/nosetests.*$|bin/pbr$') depends_on('py-numpy@1.6:') depends_on('py-setuptools') depends_on('py-dateutil@1.1:') -- cgit v1.2.3-70-g09d2 From aa6a6df640558d93add9cbfd4f94ba6a2c80fc54 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 2 Aug 2016 11:19:44 -0500 Subject: Undo changes to GUI framework --- .../builtin/packages/py-matplotlib/package.py | 63 +++++++++++++--------- .../repos/builtin/packages/py2cairo/package.py | 43 --------------- .../repos/builtin/packages/pygobject/package.py | 45 ---------------- var/spack/repos/builtin/packages/pygtk/package.py | 48 ----------------- .../repos/builtin/packages/wxPython/package.py | 47 ---------------- 5 files changed, 37 insertions(+), 209 deletions(-) delete mode 100644 var/spack/repos/builtin/packages/py2cairo/package.py delete mode 100644 var/spack/repos/builtin/packages/pygobject/package.py delete mode 100644 var/spack/repos/builtin/packages/pygtk/package.py delete mode 100644 var/spack/repos/builtin/packages/wxPython/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index b988161301..51a198bd2b 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -35,50 +35,61 @@ class PyMatplotlib(Package): url = "https://pypi.python.org/packages/source/m/matplotlib/matplotlib-1.4.2.tar.gz" version('1.5.1', 'f51847d8692cb63df64cd0bd0304fd20') - version('1.4.2', '7d22efb6cce475025733c50487bd8898') version('1.4.3', '86af2e3e3c61849ac7576a6f5ca44267') + version('1.4.2', '7d22efb6cce475025733c50487bd8898') variant('gui', default=False, description='Enable GUI') + variant('ipython', default=False, description='Enable ipython support') + + # Python 2.7, 3.4, or 3.5 + extends('python', ignore=r'bin/nosetests.*$|bin/pbr$') # Required dependencies - extends('python@2.7:2.8,3.4:3.5', ignore=r'bin/nosetests.*$|bin/pbr$') - depends_on('py-numpy@1.6:') - depends_on('py-setuptools') - depends_on('py-dateutil@1.1:') - depends_on('py-pyparsing') + depends_on('py-numpy@1.6:', type=nolink) + depends_on('py-setuptools', type='build') + depends_on('py-dateutil@1.1:', type=nolink) + depends_on('py-pyparsing', type=nolink) depends_on('libpng@1.2:') - depends_on('py-pytz') + depends_on('py-pytz', type=nolink) depends_on('freetype@2.3:') - depends_on('py-cycler@0.9:') - # depends_on('py-tornado') + depends_on('py-cycler@0.9:', type=nolink) # Optional GUI framework - depends_on('tk@8.3:', when='+gui') - depends_on('py-pyqt@4.0:', when='+gui') - depends_on('pygtk@2.4:', when='+gui') - depends_on('wxPython@2.8:', when='+gui') + depends_on('tk@8.3:', when='+gui') # not 8.6.0 or 8.6.1 + depends_on('qt', when='+gui') + depends_on('py-pyside', when='+gui', type=nolink) + # TODO: Add more GUI dependencies # Optional external programs + # ffmpeg/avconv or mencoder depends_on('ImageMagick') # Optional dependencies - depends_on('py-pillow') - depends_on('pkg-config') + depends_on('py-pillow', type=nolink) + depends_on('pkg-config', type='build') # Required libraries that ship with matplotlib # depends_on('agg@2.4:') - depends_on('qhull@2012.1') + depends_on('qhull@2012.1:') # depends_on('ttconv') - depends_on('py-six@1.9.0:') + depends_on('py-six@1.9.0:', type=nolink) def install(self, spec, prefix): - site_packages = '{0}/lib/python{1}/site-packages'.format( - prefix, spec['python'].version.up_to(2)) - - # site-packages directory must already exist - mkdirp(site_packages) - - # PYTHONPATH must include site-packages directory - env['PYTHONPATH'] += ':{0}'.format(site_packages) - python('setup.py', 'install', '--prefix=%s' % prefix) + + if str(self.version) in ['1.4.2', '1.4.3']: + # hack to fix configuration file + config_file = None + for p,d,f in os.walk(prefix.lib): + for file in f: + if file.find('matplotlibrc') != -1: + config_file = join_path(p, 'matplotlibrc') + print config_file + if config_file == None: + raise InstallError('could not find config file') + filter_file(r'backend : pyside', + 'backend : Qt4Agg', + config_file) + filter_file(r'#backend.qt4 : PyQt4', + 'backend.qt4 : PySide', + config_file) diff --git a/var/spack/repos/builtin/packages/py2cairo/package.py b/var/spack/repos/builtin/packages/py2cairo/package.py deleted file mode 100644 index f74868e6d4..0000000000 --- a/var/spack/repos/builtin/packages/py2cairo/package.py +++ /dev/null @@ -1,43 +0,0 @@ -############################################################################## -# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. -# -# This file is part of Spack. -# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. -# LLNL-CODE-647188 -# -# For details, see https://github.com/llnl/spack -# Please also see the LICENSE file for our notice and the LGPL. -# -# This program is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License (as -# published by the Free Software Foundation) version 2.1, February 1999. -# -# This program is distributed in the hope that it will be useful, but -# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and -# conditions of the GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with this program; if not, write to the Free Software -# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -############################################################################## -from spack import * - - -class Py2cairo(Package): - """Pycairo is a set of Python bindings for the cairo graphics library.""" - - homepage = "https://cairographics.org/pycairo/" - url = "https://cairographics.org/releases/py2cairo-1.10.0.tar.bz2" - - version('1.10.0', '20337132c4ab06c1146ad384d55372c5') - - depends_on('python@2.6:2.7') - depends_on('cairo@1.10.0:') - - def install(self, spec, prefix): - configure('--prefix={0}'.format(prefix)) - - make() - make('install') diff --git a/var/spack/repos/builtin/packages/pygobject/package.py b/var/spack/repos/builtin/packages/pygobject/package.py deleted file mode 100644 index 89cf13a349..0000000000 --- a/var/spack/repos/builtin/packages/pygobject/package.py +++ /dev/null @@ -1,45 +0,0 @@ -############################################################################## -# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. -# -# This file is part of Spack. -# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. -# LLNL-CODE-647188 -# -# For details, see https://github.com/llnl/spack -# Please also see the LICENSE file for our notice and the LGPL. -# -# This program is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License (as -# published by the Free Software Foundation) version 2.1, February 1999. -# -# This program is distributed in the hope that it will be useful, but -# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and -# conditions of the GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with this program; if not, write to the Free Software -# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -############################################################################## -from spack import * - - -class Pygobject(Package): - """PyGObject is a Python extension module that gives clean and consistent - access to the entire GNOME software platform through the use of GObject - Introspection.""" - - homepage = "https://wiki.gnome.org/Projects/PyGObject" - url = "http://ftp.gnome.org/pub/GNOME/sources/pygobject/3.10/pygobject-3.10.2.tar.xz" - - version('3.10.2', 'f311155be8510df6ad8e4edf1cb463d4') - - depends_on('python@2.7:') - - def install(self, spec, prefix): - configure('--prefix={0}'.format(prefix), - '--with-python={0}/python'.format(spec['python'].prefix.bin)) - - make() - make('install') diff --git a/var/spack/repos/builtin/packages/pygtk/package.py b/var/spack/repos/builtin/packages/pygtk/package.py deleted file mode 100644 index 134bfd47b6..0000000000 --- a/var/spack/repos/builtin/packages/pygtk/package.py +++ /dev/null @@ -1,48 +0,0 @@ -############################################################################## -# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. -# -# This file is part of Spack. -# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. -# LLNL-CODE-647188 -# -# For details, see https://github.com/llnl/spack -# Please also see the LICENSE file for our notice and the LGPL. -# -# This program is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License (as -# published by the Free Software Foundation) version 2.1, February 1999. -# -# This program is distributed in the hope that it will be useful, but -# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and -# conditions of the GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with this program; if not, write to the Free Software -# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -############################################################################## -from spack import * - - -class Pygtk(Package): - """PyGTK lets you to easily create programs with a graphical user - interface using the Python programming language.""" - - homepage = "http://www.pygtk.org/" - url = "http://ftp.gnome.org/pub/GNOME/sources/pygtk/2.24/pygtk-2.24.0.tar.gz" - - version('2.24.0', 'd27c7f245a9e027f6b6cd9acb7468e36') - - depends_on('python@2.3.5:') - depends_on('pygobject@2.21.3:') - depends_on('pycairo@1.0.2:') - depends_on('glib@2.8.0:') - depends_on('gtkplus') - depends_on('py-numpy') - - def install(self, spec, prefix): - configure('--prefix={0}'.format(prefix)) - - make() - make('install') diff --git a/var/spack/repos/builtin/packages/wxPython/package.py b/var/spack/repos/builtin/packages/wxPython/package.py deleted file mode 100644 index 4f2bcce5ec..0000000000 --- a/var/spack/repos/builtin/packages/wxPython/package.py +++ /dev/null @@ -1,47 +0,0 @@ -############################################################################## -# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. -# -# This file is part of Spack. -# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. -# LLNL-CODE-647188 -# -# For details, see https://github.com/llnl/spack -# Please also see the LICENSE file for our notice and the LGPL. -# -# This program is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License (as -# published by the Free Software Foundation) version 2.1, February 1999. -# -# This program is distributed in the hope that it will be useful, but -# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and -# conditions of the GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with this program; if not, write to the Free Software -# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -############################################################################## -from spack import * - - -class Wxpython(Package): - """A blending of the wxWidgets C++ class library with the Python - programming language.""" - - homepage = "http://www.wxpython.org/" - url = "http://downloads.sourceforge.net/wxpython/wxPython-src-3.0.2.0.tar.bz2" - - version('3.0.2.0', '922b02ff2c0202a7bf1607c98bbbbc04') - - depends_on('python') - depends_on('libpng') - depends_on('zlib') - depends_on('jpeg') - depends_on('libtiff') - - def install(self, spec, prefix): - configure('--prefix={0}'.format(prefix)) - - make() - make('install') -- cgit v1.2.3-70-g09d2 From 0b8a3ad8ad0ec5139f2fa83d67cfee98a709eacc Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 2 Aug 2016 11:21:23 -0500 Subject: Flake8 --- var/spack/repos/builtin/packages/py-matplotlib/package.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index 51a198bd2b..fdc312509d 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -23,6 +23,7 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * +import os @@ -80,12 +81,12 @@ class PyMatplotlib(Package): if str(self.version) in ['1.4.2', '1.4.3']: # hack to fix configuration file config_file = None - for p,d,f in os.walk(prefix.lib): + for p, d, f in os.walk(prefix.lib): for file in f: if file.find('matplotlibrc') != -1: config_file = join_path(p, 'matplotlibrc') print config_file - if config_file == None: + if not config_file: raise InstallError('could not find config file') filter_file(r'backend : pyside', 'backend : Qt4Agg', -- cgit v1.2.3-70-g09d2 From f56de639721e24348fc889209036b22836232669 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 2 Aug 2016 12:02:06 -0500 Subject: Fix cycler dependencies, update qhull version names --- .../repos/builtin/packages/py-cycler/package.py | 5 ++- .../builtin/packages/py-matplotlib/package.py | 5 ++- var/spack/repos/builtin/packages/qhull/package.py | 7 +--- .../builtin/packages/qhull/qhull-iterator.patch | 45 ---------------------- 4 files changed, 9 insertions(+), 53 deletions(-) delete mode 100644 var/spack/repos/builtin/packages/qhull/qhull-iterator.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-cycler/package.py b/var/spack/repos/builtin/packages/py-cycler/package.py index 764239d5f3..16da057f21 100644 --- a/var/spack/repos/builtin/packages/py-cycler/package.py +++ b/var/spack/repos/builtin/packages/py-cycler/package.py @@ -35,5 +35,8 @@ class PyCycler(Package): extends('python') + depends_on('py-setuptools', type='build') + depends_on('py-six', type=nolink) + def install(self, spec, prefix): - python('setup.py', 'install', '--prefix={0}'.format(prefix)) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index fdc312509d..d9f859eca2 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -39,7 +39,7 @@ class PyMatplotlib(Package): version('1.4.3', '86af2e3e3c61849ac7576a6f5ca44267') version('1.4.2', '7d22efb6cce475025733c50487bd8898') - variant('gui', default=False, description='Enable GUI') + variant('gui', default=False, description='Enable GUI') variant('ipython', default=False, description='Enable ipython support') # Python 2.7, 3.4, or 3.5 @@ -76,7 +76,8 @@ class PyMatplotlib(Package): depends_on('py-six@1.9.0:', type=nolink) def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('build') + setup_py('install', '--prefix={0}'.format(prefix)) if str(self.version) in ['1.4.2', '1.4.3']: # hack to fix configuration file diff --git a/var/spack/repos/builtin/packages/qhull/package.py b/var/spack/repos/builtin/packages/qhull/package.py index 2a06750ffd..462a681ad9 100644 --- a/var/spack/repos/builtin/packages/qhull/package.py +++ b/var/spack/repos/builtin/packages/qhull/package.py @@ -37,16 +37,13 @@ class Qhull(Package): homepage = "http://www.qhull.org" - version('7.2.0', 'e6270733a826a6a7c32b796e005ec3dc', + version('2015.2', 'e6270733a826a6a7c32b796e005ec3dc', url="http://www.qhull.org/download/qhull-2015-src-7.2.0.tgz") version('2012.1', 'd0f978c0d8dfb2e919caefa56ea2953c', url="http://www.qhull.org/download/qhull-2012.1-src.tgz") - # https://github.com/qhull/qhull/pull/5 - patch('qhull-iterator.patch', when='@1.0') - - depends_on('cmake', type='build') + depends_on('cmake@2.6:', type='build') def install(self, spec, prefix): with working_dir('spack-build', create=True): diff --git a/var/spack/repos/builtin/packages/qhull/qhull-iterator.patch b/var/spack/repos/builtin/packages/qhull/qhull-iterator.patch deleted file mode 100644 index 88e931d84f..0000000000 --- a/var/spack/repos/builtin/packages/qhull/qhull-iterator.patch +++ /dev/null @@ -1,45 +0,0 @@ -From 93f4b306c54bb5be7724dcc19c6e747b62ac76dd Mon Sep 17 00:00:00 2001 -From: Ben Boeckel -Date: Thu, 28 May 2015 11:12:25 -0400 -Subject: [PATCH] iterator: use the header - -Standard libraries are doing funky things with inline namespaces which -make these declarations impossible to get right. Just include the -header. ---- - src/libqhullcpp/QhullIterator.h | 3 +-- - src/libqhullcpp/QhullLinkedList.h | 5 +---- - 2 files changed, 2 insertions(+), 6 deletions(-) - -diff --git a/src/libqhullcpp/QhullIterator.h b/src/libqhullcpp/QhullIterator.h -index 9dde894..49f3a3b 100644 ---- a/src/libqhullcpp/QhullIterator.h -+++ b/src/libqhullcpp/QhullIterator.h -@@ -14,10 +14,9 @@ extern "C" { - } - - #include -+#include - #include - #include --//! Avoid dependence on --namespace std { struct bidirectional_iterator_tag; struct random_access_iterator_tag; } - - namespace orgQhull { - -diff --git a/src/libqhullcpp/QhullLinkedList.h b/src/libqhullcpp/QhullLinkedList.h -index d828ac6..00b9008 100644 ---- a/src/libqhullcpp/QhullLinkedList.h -+++ b/src/libqhullcpp/QhullLinkedList.h -@@ -9,10 +9,7 @@ - #ifndef QHULLLINKEDLIST_H - #define QHULLLINKEDLIST_H - --namespace std { -- struct bidirectional_iterator_tag; -- struct random_access_iterator_tag; --}//std -+#include - - #include "QhullError.h" - extern "C" { -- cgit v1.2.3-70-g09d2 From 2b83ea30e7f09a686568ae09ae3b8c1cf7086de8 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 2 Aug 2016 13:48:16 -0500 Subject: Re-add ipython support --- var/spack/repos/builtin/packages/py-matplotlib/package.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index d9f859eca2..e56d162232 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -56,9 +56,9 @@ class PyMatplotlib(Package): depends_on('py-cycler@0.9:', type=nolink) # Optional GUI framework - depends_on('tk@8.3:', when='+gui') # not 8.6.0 or 8.6.1 - depends_on('qt', when='+gui') - depends_on('py-pyside', when='+gui', type=nolink) + depends_on('tk@8.3:', when='+gui') # not 8.6.0 or 8.6.1 + depends_on('qt', when='+gui') + depends_on('py-pyside', when='+gui', type=nolink) # TODO: Add more GUI dependencies # Optional external programs @@ -68,6 +68,7 @@ class PyMatplotlib(Package): # Optional dependencies depends_on('py-pillow', type=nolink) depends_on('pkg-config', type='build') + depends_on('py-ipython', when='+ipython') # Required libraries that ship with matplotlib # depends_on('agg@2.4:') -- cgit v1.2.3-70-g09d2 From a388871083f60d0c35f78ceb4b0a4235458b57cb Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 3 Aug 2016 10:27:55 -0500 Subject: Update ImageMagick to latest version --- .../repos/builtin/packages/ImageMagick/package.py | 33 +++++++--------------- .../repos/builtin/packages/ghostscript/package.py | 12 +++++--- 2 files changed, 18 insertions(+), 27 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/ImageMagick/package.py b/var/spack/repos/builtin/packages/ImageMagick/package.py index b0ccba1009..966e375d48 100644 --- a/var/spack/repos/builtin/packages/ImageMagick/package.py +++ b/var/spack/repos/builtin/packages/ImageMagick/package.py @@ -26,29 +26,13 @@ from spack import * class Imagemagick(Package): - """ImageMagick is a image processing library""" - homepage = "http://www.imagemagic.org" + """ImageMagick is a software suite to create, edit, compose, + or convert bitmap images.""" - # ------------------------------------------------------------------------- - # ImageMagick does not keep around anything but *-10 versions, so - # this URL may change. If you want the bleeding edge, you can - # uncomment it and see if it works but you may need to try to - # fetch a newer version (-6, -7, -8, -9, etc.) or you can stick - # wtih the older, stable, archived -10 versions below. - # - # TODO: would be nice if spack had a way to recommend avoiding a - # TODO: bleeding edge version, but not comment it out. - # ------------------------------------------------------------------------- - # version('6.9.0-6', 'c1bce7396c22995b8bdb56b7797b4a1b', - # url="http://www.imagemagick.org/download/ImageMagick-6.9.0-6.tar.bz2") + homepage = "http://www.imagemagick.org" + url = "http://www.imagemagick.org/download/ImageMagick-7.0.2-6.tar.gz" - # ------------------------------------------------------------------------- - # *-10 versions are archived, so these versions should fetch reliably. - # ------------------------------------------------------------------------- - version( - '6.8.9-10', - 'aa050bf9785e571c956c111377bbf57c', - url="http://sourceforge.net/projects/imagemagick/files/old-sources/6.x/6.8/ImageMagick-6.8.9-10.tar.gz/download") + version('7.0.2-6', 'c29c98d2496fbc66adb05a28d8fad21a') depends_on('jpeg') depends_on('libtool', type='build') @@ -56,8 +40,11 @@ class Imagemagick(Package): depends_on('freetype') depends_on('fontconfig') depends_on('libtiff') + depends_on('ghostscript') def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) + make() - make("install") + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/ghostscript/package.py b/var/spack/repos/builtin/packages/ghostscript/package.py index c22b90088e..f63ebac0c1 100644 --- a/var/spack/repos/builtin/packages/ghostscript/package.py +++ b/var/spack/repos/builtin/packages/ghostscript/package.py @@ -26,16 +26,20 @@ from spack import * class Ghostscript(Package): - """an interpreter for the PostScript language and for PDF. """ + """An interpreter for the PostScript language and for PDF.""" + homepage = "http://ghostscript.com/" - url = "http://downloads.ghostscript.com/public/old-gs-releases/ghostscript-9.18.tar.gz" + url = "http://downloads.ghostscript.com/public/old-gs-releases/ghostscript-9.18.tar.gz" version('9.18', '33a47567d7a591c00a253caddd12a88a') parallel = False + depends_on('libtiff') + def install(self, spec, prefix): - configure("--prefix=%s" % prefix, "--enable-shared") + configure('--prefix={0}'.format(prefix), + '--with-system-libtiff') make() - make("install") + make('install') -- cgit v1.2.3-70-g09d2 From 8a0824df09dfe5d8ff0b34a35ee93be81fc75380 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 3 Aug 2016 12:35:09 -0500 Subject: Update matplotlibrc filtering for GUI backends --- .../repos/builtin/packages/py-matplotlib/package.py | 18 ++++++++---------- var/spack/repos/builtin/packages/python/package.py | 2 ++ 2 files changed, 10 insertions(+), 10 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index e56d162232..7b7239d1f0 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -80,19 +80,17 @@ class PyMatplotlib(Package): setup_py('build') setup_py('install', '--prefix={0}'.format(prefix)) - if str(self.version) in ['1.4.2', '1.4.3']: - # hack to fix configuration file + if '+gui' in spec: + # Set backend in matplotlib configuration file config_file = None for p, d, f in os.walk(prefix.lib): for file in f: if file.find('matplotlibrc') != -1: config_file = join_path(p, 'matplotlibrc') - print config_file if not config_file: - raise InstallError('could not find config file') - filter_file(r'backend : pyside', - 'backend : Qt4Agg', - config_file) - filter_file(r'#backend.qt4 : PyQt4', - 'backend.qt4 : PySide', - config_file) + raise InstallError('Could not find matplotlibrc') + + kwargs = {'ignore_absent': False, 'backup': False, 'string': False} + rc = FileFilter(config_file) + rc.filter('^backend.*', 'backend : Qt4Agg', **kwargs) + rc.filter('^#backend.qt4.*', 'backend.qt4 : PySide', **kwargs) diff --git a/var/spack/repos/builtin/packages/python/package.py b/var/spack/repos/builtin/packages/python/package.py index c4e6754969..57783b0542 100644 --- a/var/spack/repos/builtin/packages/python/package.py +++ b/var/spack/repos/builtin/packages/python/package.py @@ -133,6 +133,8 @@ class Python(Package): # TODO: Once better testing support is integrated, add the following tests # https://wiki.python.org/moin/TkInter # + # Note: Only works if ForwardX11Trusted is enabled, i.e. `ssh -Y` + # # if '+tk' in spec: # env['TK_LIBRARY'] = join_path(spec['tk'].prefix.lib, # 'tk{0}'.format(spec['tk'].version.up_to(2))) -- cgit v1.2.3-70-g09d2 From 80742b264743f4db814997656c5c72f9a8e8fad8 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Thu, 4 Aug 2016 10:59:01 -0500 Subject: Add latest version of qt --- var/spack/repos/builtin/packages/qt/package.py | 32 +++++++++++++++----------- 1 file changed, 19 insertions(+), 13 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index e496a3e4d5..bae0873c44 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -29,7 +29,11 @@ import os class Qt(Package): """Qt is a comprehensive cross-platform C++ application framework.""" homepage = 'http://qt.io' + url = 'http://download.qt.io/archive/qt/5.7/5.7.0/single/qt-everywhere-opensource-src-5.7.0.tar.gz' + list_url = 'http://download.qt.io/archive/qt/' + list_depth = 4 + version('5.7.0', '9a46cce61fc64c20c3ac0a0e0fa41b42') version('5.5.1', '59f0216819152b77536cf660b015d784') version('5.4.2', 'fa1c4d819b401b267eb246a543a63ea5') version('5.4.0', 'e8654e4b37dd98039ba20da7a53877e6') @@ -127,7 +131,7 @@ class Qt(Package): @property def common_config_args(self): - config_args = [ + return [ '-prefix', self.prefix, '-v', '-opensource', @@ -144,20 +148,13 @@ class Qt(Package): '-no-nis' ] - if '+gtk' in self.spec: - config_args.append('-gtkstyle') - else: - config_args.append('-no-gtkstyle') - - return config_args - # Don't disable all the database drivers, but should # really get them into spack at some point. @when('@3') def configure(self): - # An user report that this was necessary to link Qt3 on ubuntu - os.environ['LD_LIBRARY_PATH'] = os.getcwd() + '/lib' + # A user reported that this was necessary to link Qt3 on ubuntu + os.environ['LD_LIBRARY_PATH'] = os.getcwd()+'/lib' configure('-prefix', self.prefix, '-v', '-thread', @@ -169,18 +166,27 @@ class Qt(Package): def configure(self): configure('-fast', '-no-webkit', + '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'), *self.common_config_args) - @when('@5') + @when('@5.0:5.6') def configure(self): configure('-no-eglfs', '-no-directfb', '-qt-xcb', - # If someone wants to get a webkit build working, be my - # guest! + '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'), + # If someone wants to get a webkit build working, be my guest! '-skip', 'qtwebkit', *self.common_config_args) + @when('@5.7:') + def configure(self): + configure('-no-eglfs', + '-no-directfb', + '-qt-xcb', + '{0}-gtk'.format('' if '+gtk' in self.spec else '-no'), + *self.common_config_args) + def install(self, spec, prefix): self.configure() make() -- cgit v1.2.3-70-g09d2 From eac9a5905f2ac51b76ef53b409136038cc7b2b89 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Thu, 4 Aug 2016 12:14:40 -0500 Subject: Flake8 and url_for_version changes --- var/spack/repos/builtin/packages/qt/package.py | 61 +++++++++++++------------- 1 file changed, 30 insertions(+), 31 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index bae0873c44..54d475932f 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -44,8 +44,7 @@ class Qt(Package): # Add patch for compile issues with qt3 found with use in the # OpenSpeedShop project - variant('krellpatch', default=False, - description="Build with openspeedshop based patch.") + variant('krellpatch', default=False, description="Build with openspeedshop based patch.") variant('mesa', default=False, description="Depend on mesa.") variant('gtk', default=False, description="Build with gtkplus.") @@ -77,29 +76,33 @@ class Qt(Package): depends_on("libxcb") def url_for_version(self, version): - url = "http://download.qt.io/archive/qt/" + # URL keeps getting more complicated with every release + url = self.list_url + + if version >= Version('4.0'): + url += version.up_to(2) + '/' + else: + url += version.up_to(1) + '/' + + if version >= Version('4.8'): + url += str(version) + '/' if version >= Version('5'): - url += "%s/%s/single/qt-everywhere-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version, version) - elif version >= Version('4.8'): - url += "%s/%s/qt-everywhere-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version, version) - elif version >= Version('4.6'): - url += "%s/qt-everywhere-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version) - elif version >= Version('4.0'): - url += "%s/qt-x11-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version) - elif version >= Version('3'): - url += "%s/qt-x11-free-%s.tar.gz" % \ - (version.up_to(1), version) + url += 'single/' + + url += 'qt-' + + if version >= Version('4.6'): + url += 'everywhere-' elif version >= Version('2.1'): - url += "%s/qt-x11-%s.tar.gz" % \ - (version.up_to(1), version) - else: - url += "%s/qt-%s.tar.gz" % \ - (version.up_to(1), version) + url += 'x11-' + + if version >= Version('4.0'): + url += 'opensource-src-' + elif version >= Version('3'): + url += 'free-' + + url += str(version) + '.tar.gz' return url @@ -120,13 +123,10 @@ class Qt(Package): return # Fix qmake compilers in the default mkspec - filter_file(r'^QMAKE_COMPILER *=.*$', - 'QMAKE_COMPILER = cc', qmake_conf) - filter_file(r'^QMAKE_CC *=.*$', - 'QMAKE_CC = cc', qmake_conf) - filter_file(r'^QMAKE_CXX *=.*$', - 'QMAKE_CXX = c++', qmake_conf) - filter_file(r'^QMAKE_LFLAGS_NOUNDEF *\+?=.*$', + filter_file('^QMAKE_COMPILER.*', 'QMAKE_COMPILER = cc', qmake_conf) + filter_file('^QMAKE_CC.*', 'QMAKE_CC = cc', qmake_conf) + filter_file('^QMAKE_CXX.*', 'QMAKE_CXX = c++', qmake_conf) + filter_file('^QMAKE_LFLAGS_NOUNDEF.*', 'QMAKE_LFLAGS_NOUNDEF =', qmake_unix_conf) @property @@ -154,7 +154,7 @@ class Qt(Package): @when('@3') def configure(self): # A user reported that this was necessary to link Qt3 on ubuntu - os.environ['LD_LIBRARY_PATH'] = os.getcwd()+'/lib' + os.environ['LD_LIBRARY_PATH'] = os.getcwd() + '/lib' configure('-prefix', self.prefix, '-v', '-thread', @@ -175,7 +175,6 @@ class Qt(Package): '-no-directfb', '-qt-xcb', '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'), - # If someone wants to get a webkit build working, be my guest! '-skip', 'qtwebkit', *self.common_config_args) -- cgit v1.2.3-70-g09d2 From ac15d5d6191f4a8e90dd307249d7ed8f8bfb466b Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 8 Aug 2016 11:44:29 -0500 Subject: Add patch for qt gamepad compilation problems --- .../repos/builtin/packages/qt/btn_trigger_happy.patch | 17 +++++++++++++++++ var/spack/repos/builtin/packages/qt/package.py | 3 +++ 2 files changed, 20 insertions(+) create mode 100644 var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch b/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch new file mode 100644 index 0000000000..711e209136 --- /dev/null +++ b/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch @@ -0,0 +1,17 @@ +--- a/qtgamepad/src/plugins/gamepads/evdev/qevdevgamepadbackend.cpp 2016-08-08 11:34:44.517184658 -0500 ++++ b/qtgamepad/src/plugins/gamepads/evdev/qevdevgamepadbackend.cpp 2016-08-08 11:36:42.371995567 -0500 +@@ -262,10 +262,10 @@ + m_buttonsMap[BTN_TR2] = QGamepadManager::ButtonR2; + m_buttonsMap[BTN_THUMB] = m_buttonsMap[BTN_THUMBL] = QGamepadManager::ButtonL3; + m_buttonsMap[BTN_THUMBR] = QGamepadManager::ButtonR3; +- m_buttonsMap[BTN_TRIGGER_HAPPY1] = QGamepadManager::ButtonLeft; +- m_buttonsMap[BTN_TRIGGER_HAPPY2] = QGamepadManager::ButtonRight; +- m_buttonsMap[BTN_TRIGGER_HAPPY3] = QGamepadManager::ButtonUp; +- m_buttonsMap[BTN_TRIGGER_HAPPY4] = QGamepadManager::ButtonDown; ++ m_buttonsMap[BTN_TRIGGER_HAPPY1] = 0x2c0; ++ m_buttonsMap[BTN_TRIGGER_HAPPY2] = 0x2c1; ++ m_buttonsMap[BTN_TRIGGER_HAPPY3] = 0x2c2; ++ m_buttonsMap[BTN_TRIGGER_HAPPY4] = 0x2c3; + + if (m_productId) + m_backend->saveSettings(m_productId, QVariant()); diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index 54d475932f..6438714a57 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -50,6 +50,9 @@ class Qt(Package): patch('qt3krell.patch', when='@3.3.8b+krellpatch') + # https://github.com/xboxdrv/xboxdrv/issues/188 + patch('btn_trigger_happy.patch', when='@5.7.0:') + # Use system openssl for security. # depends_on("openssl") -- cgit v1.2.3-70-g09d2 From 7135299a66ead59b9e58e71844331cee6204791f Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 8 Aug 2016 13:51:45 -0500 Subject: Add latest version of pcre --- var/spack/repos/builtin/packages/pcre/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/pcre/package.py b/var/spack/repos/builtin/packages/pcre/package.py index 6f306ab0f9..a2236e682b 100644 --- a/var/spack/repos/builtin/packages/pcre/package.py +++ b/var/spack/repos/builtin/packages/pcre/package.py @@ -32,10 +32,10 @@ class Pcre(Package): homepage = "http://www.pcre.org""" url = "ftp://ftp.csx.cam.ac.uk/pub/software/programming/pcre/pcre-8.36.tar.bz2" - version('8.36', 'b767bc9af0c20bc9c1fe403b0d41ad97') + version('8.39', 'e3fca7650a0556a2647821679d81f585') version('8.38', '00aabbfe56d5a48b270f999b508c5ad2') - patch("intel.patch") + patch("intel.patch", when='@8.38') variant('utf', default=True, description='Enable support for UTF-8/16/32, ' -- cgit v1.2.3-70-g09d2 From 90dd26397c87748f0693271d538ae0e37a1c67a0 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 8 Aug 2016 14:59:05 -0500 Subject: Fix qt patch --- var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch b/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch index 711e209136..e6a27d5fab 100644 --- a/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch +++ b/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch @@ -8,10 +8,10 @@ - m_buttonsMap[BTN_TRIGGER_HAPPY2] = QGamepadManager::ButtonRight; - m_buttonsMap[BTN_TRIGGER_HAPPY3] = QGamepadManager::ButtonUp; - m_buttonsMap[BTN_TRIGGER_HAPPY4] = QGamepadManager::ButtonDown; -+ m_buttonsMap[BTN_TRIGGER_HAPPY1] = 0x2c0; -+ m_buttonsMap[BTN_TRIGGER_HAPPY2] = 0x2c1; -+ m_buttonsMap[BTN_TRIGGER_HAPPY3] = 0x2c2; -+ m_buttonsMap[BTN_TRIGGER_HAPPY4] = 0x2c3; ++ m_buttonsMap[0x2c0] = QGamepadManager::ButtonLeft; ++ m_buttonsMap[0x2c1] = QGamepadManager::ButtonRight; ++ m_buttonsMap[0x2c2] = QGamepadManager::ButtonUp; ++ m_buttonsMap[0x2c3] = QGamepadManager::ButtonDown; if (m_productId) m_backend->saveSettings(m_productId, QVariant()); -- cgit v1.2.3-70-g09d2 From ddf1879bed09dd0b323f393ab82cdda9d7143af9 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 8 Aug 2016 17:52:35 -0500 Subject: Remove glib dependency, causes problems with PCRE and JavaScript --- var/spack/repos/builtin/packages/qt/package.py | 1 - 1 file changed, 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index 6438714a57..ecc38f32db 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -56,7 +56,6 @@ class Qt(Package): # Use system openssl for security. # depends_on("openssl") - depends_on("glib") depends_on("gtkplus", when='+gtk') depends_on("libxml2") depends_on("zlib") -- cgit v1.2.3-70-g09d2 From 59ce0c751409af36c13da64843f4ee6d7d3419ef Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 9 Aug 2016 16:13:57 -0500 Subject: Add patch to build qt 4 with GCC 6 --- .../repos/builtin/packages/py-pyside/package.py | 3 +- var/spack/repos/builtin/packages/qt/package.py | 38 ++++++++++++++-------- 2 files changed, 27 insertions(+), 14 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-pyside/package.py b/var/spack/repos/builtin/packages/py-pyside/package.py index 1cb3e4745f..eda14660da 100644 --- a/var/spack/repos/builtin/packages/py-pyside/package.py +++ b/var/spack/repos/builtin/packages/py-pyside/package.py @@ -31,13 +31,14 @@ class PyPyside(Package): homepage = "https://pypi.python.org/pypi/pyside" url = "https://pypi.python.org/packages/source/P/PySide/PySide-1.2.2.tar.gz" + version('1.2.4', '3cb7174c13bd45e3e8f77638926cb8c0') version('1.2.2', 'c45bc400c8a86d6b35f34c29e379e44d') depends_on('cmake', type='build') extends('python') depends_on('py-setuptools', type='build') - depends_on('qt@:4') + depends_on('qt@4.6:4.999') def patch(self): """Undo PySide RPATH handling and add Spack RPATH.""" diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index ecc38f32db..44dbc7f709 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -114,22 +114,34 @@ class Qt(Package): def setup_dependent_environment(self, spack_env, run_env, dspec): spack_env.set('QTDIR', self.prefix) + @when('@4') def patch(self): - if self.spec.satisfies('@4'): - qmake_conf = 'mkspecs/common/g++-base.conf' - qmake_unix_conf = 'mkspecs/common/g++-unix.conf' - elif self.spec.satisfies('@5'): - qmake_conf = 'qtbase/mkspecs/common/g++-base.conf' - qmake_unix_conf = 'qtbase/mkspecs/common/g++-unix.conf' - else: - return + # Fix qmake compilers in the default mkspec + filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', + 'mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', + 'mkspecs/common/g++-base.conf') + # Necessary to build with GCC 6 and other modern compilers + # http://stackoverflow.com/questions/10354371/ + filter_file('(^QMAKE_CXXFLAGS .*)', r'\1 -std=gnu++98', + 'mkspecs/common/gcc-base.conf') + + filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', + 'mkspecs/common/g++-unix.conf') + + @when('@5:') + def patch(self): # Fix qmake compilers in the default mkspec - filter_file('^QMAKE_COMPILER.*', 'QMAKE_COMPILER = cc', qmake_conf) - filter_file('^QMAKE_CC.*', 'QMAKE_CC = cc', qmake_conf) - filter_file('^QMAKE_CXX.*', 'QMAKE_CXX = c++', qmake_conf) - filter_file('^QMAKE_LFLAGS_NOUNDEF.*', - 'QMAKE_LFLAGS_NOUNDEF =', qmake_unix_conf) + filter_file('^QMAKE_COMPILER .*', 'QMAKE_COMPILER = cc', + 'qtbase/mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', + 'qtbase/mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', + 'qtbase/mkspecs/common/g++-base.conf') + + filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', + 'qtbase/mkspecs/common/g++-unix.conf') @property def common_config_args(self): -- cgit v1.2.3-70-g09d2 From 5cc76f7d841fccfe2b2bdb4b4a4e540d6152f6d6 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 9 Aug 2016 17:00:31 -0500 Subject: Fix patch for py-pyside 1.2.4 --- var/spack/repos/builtin/packages/py-pyside/package.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-pyside/package.py b/var/spack/repos/builtin/packages/py-pyside/package.py index eda14660da..032ae50440 100644 --- a/var/spack/repos/builtin/packages/py-pyside/package.py +++ b/var/spack/repos/builtin/packages/py-pyside/package.py @@ -59,10 +59,12 @@ class PyPyside(Package): # PySide tries to patch ELF files to remove RPATHs # Disable this and go with the one we set. - filter_file( - r'^\s*rpath_cmd\(pyside_path, srcpath\)', - r'#rpath_cmd(pyside_path, srcpath)', - 'pyside_postinstall.py') + if self.spec.satisfies('@1.2.4:'): + rpath_file = 'setup.py' + else: + rpath_file = 'pyside_postinstall.py' + + filter_file(r'(^\s*)(rpath_cmd\(.*\))', r'\1#\2', rpath_file) def install(self, spec, prefix): python('setup.py', 'install', -- cgit v1.2.3-70-g09d2 From 1363b05e93dc5ba48cdfe73d2f9ad4c2cc68b08a Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 9 Aug 2016 17:10:30 -0500 Subject: Add test dependencies --- var/spack/repos/builtin/packages/py-matplotlib/package.py | 4 ++++ 1 file changed, 4 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index 7b7239d1f0..aae18d0fa3 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -70,6 +70,10 @@ class PyMatplotlib(Package): depends_on('pkg-config', type='build') depends_on('py-ipython', when='+ipython') + # Testing dependencies + depends_on('py-nose') # type='test' + depends_on('py-mock') # type='test' + # Required libraries that ship with matplotlib # depends_on('agg@2.4:') depends_on('qhull@2012.1:') -- cgit v1.2.3-70-g09d2 From b6fad65f52c781e63065e68e9d42be5f3dfc8ace Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 10 Aug 2016 10:39:49 -0500 Subject: Combine patch for all versions Patch doesn't work with @when unless you specify a patch for every version. When running `spack patch` for a version without a patch, spack thinks that a patch exists, tries to apply it, but it doesn't exist. Spack gets very confused. --- var/spack/repos/builtin/packages/qt/package.py | 52 +++++++++++++------------- 1 file changed, 25 insertions(+), 27 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index 44dbc7f709..ba701d5253 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -114,34 +114,32 @@ class Qt(Package): def setup_dependent_environment(self, spack_env, run_env, dspec): spack_env.set('QTDIR', self.prefix) - @when('@4') - def patch(self): - # Fix qmake compilers in the default mkspec - filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', - 'mkspecs/common/g++-base.conf') - filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', - 'mkspecs/common/g++-base.conf') - - # Necessary to build with GCC 6 and other modern compilers - # http://stackoverflow.com/questions/10354371/ - filter_file('(^QMAKE_CXXFLAGS .*)', r'\1 -std=gnu++98', - 'mkspecs/common/gcc-base.conf') - - filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', - 'mkspecs/common/g++-unix.conf') - - @when('@5:') def patch(self): - # Fix qmake compilers in the default mkspec - filter_file('^QMAKE_COMPILER .*', 'QMAKE_COMPILER = cc', - 'qtbase/mkspecs/common/g++-base.conf') - filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', - 'qtbase/mkspecs/common/g++-base.conf') - filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', - 'qtbase/mkspecs/common/g++-base.conf') - - filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', - 'qtbase/mkspecs/common/g++-unix.conf') + if self.spec.satisfies('@4'): + # Fix qmake compilers in the default mkspec + filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', + 'mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', + 'mkspecs/common/g++-base.conf') + + # Necessary to build with GCC 6 and other modern compilers + # http://stackoverflow.com/questions/10354371/ + filter_file('(^QMAKE_CXXFLAGS .*)', r'\1 -std=gnu++98', + 'mkspecs/common/gcc-base.conf') + + filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', + 'mkspecs/common/g++-unix.conf') + elif self.spec.satisfies('@5:'): + # Fix qmake compilers in the default mkspec + filter_file('^QMAKE_COMPILER .*', 'QMAKE_COMPILER = cc', + 'qtbase/mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', + 'qtbase/mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', + 'qtbase/mkspecs/common/g++-base.conf') + + filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', + 'qtbase/mkspecs/common/g++-unix.conf') @property def common_config_args(self): -- cgit v1.2.3-70-g09d2 From 2b0444b6f43a83d4408a4f13054f4d3b4960460a Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 10 Aug 2016 11:26:15 -0500 Subject: Latest version of pyside still has problems, add deps --- var/spack/repos/builtin/packages/py-pyside/package.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-pyside/package.py b/var/spack/repos/builtin/packages/py-pyside/package.py index 032ae50440..c938c5a3ce 100644 --- a/var/spack/repos/builtin/packages/py-pyside/package.py +++ b/var/spack/repos/builtin/packages/py-pyside/package.py @@ -31,14 +31,16 @@ class PyPyside(Package): homepage = "https://pypi.python.org/pypi/pyside" url = "https://pypi.python.org/packages/source/P/PySide/PySide-1.2.2.tar.gz" - version('1.2.4', '3cb7174c13bd45e3e8f77638926cb8c0') + # version('1.2.4', '3cb7174c13bd45e3e8f77638926cb8c0') # rpath problems version('1.2.2', 'c45bc400c8a86d6b35f34c29e379e44d') depends_on('cmake', type='build') extends('python') depends_on('py-setuptools', type='build') - depends_on('qt@4.6:4.999') + depends_on('qt@4.5:4.9') + depends_on('libxml2@2.6.32:') + depends_on('libxslt@1.1.19:') def patch(self): """Undo PySide RPATH handling and add Spack RPATH.""" @@ -66,6 +68,10 @@ class PyPyside(Package): filter_file(r'(^\s*)(rpath_cmd\(.*\))', r'\1#\2', rpath_file) + # TODO: rpath handling for PySide 1.2.4 still doesn't work. + # PySide can't find the Shiboken library, even though it comes + # bundled with it and is installed in the same directory. + def install(self, spec, prefix): python('setup.py', 'install', '--prefix=%s' % prefix, -- cgit v1.2.3-70-g09d2 From 04cee45ac927eb49ecc274383f766f0974b9cf7d Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 10 Aug 2016 13:36:16 -0500 Subject: Skip webengine until webkit support is added --- var/spack/repos/builtin/packages/qt/package.py | 1 + 1 file changed, 1 insertion(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index ba701d5253..e66be34db2 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -196,6 +196,7 @@ class Qt(Package): '-no-directfb', '-qt-xcb', '{0}-gtk'.format('' if '+gtk' in self.spec else '-no'), + '-skip', 'webengine', *self.common_config_args) def install(self, spec, prefix): -- cgit v1.2.3-70-g09d2 From f147d645272bc96e57c707f39a80b64d1e637fb1 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Thu, 11 Aug 2016 11:01:57 -0500 Subject: Rebase messed up flake8 --- var/spack/repos/builtin/packages/py-matplotlib/package.py | 1 - 1 file changed, 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index aae18d0fa3..0b8ff4715d 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -26,7 +26,6 @@ from spack import * import os - class PyMatplotlib(Package): """matplotlib is a python 2D plotting library which produces publication quality figures in a variety of hardcopy formats and interactive -- cgit v1.2.3-70-g09d2 From 633e540a1718a5cc515725b13d3f1740bb950bb6 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Thu, 11 Aug 2016 14:13:33 -0500 Subject: Use GitHub URL for ImageMagick --- var/spack/repos/builtin/packages/ImageMagick/package.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/ImageMagick/package.py b/var/spack/repos/builtin/packages/ImageMagick/package.py index 966e375d48..61d4cc0cb4 100644 --- a/var/spack/repos/builtin/packages/ImageMagick/package.py +++ b/var/spack/repos/builtin/packages/ImageMagick/package.py @@ -30,9 +30,10 @@ class Imagemagick(Package): or convert bitmap images.""" homepage = "http://www.imagemagick.org" - url = "http://www.imagemagick.org/download/ImageMagick-7.0.2-6.tar.gz" + url = "https://github.com/ImageMagick/ImageMagick/archive/7.0.2-7.tar.gz" - version('7.0.2-6', 'c29c98d2496fbc66adb05a28d8fad21a') + version('7.0.2-7', 'c59cdc8df50e481b2bd1afe09ac24c08') + version('7.0.2-6', 'aa5689129c39a5146a3212bf5f26d478') depends_on('jpeg') depends_on('libtool', type='build') @@ -42,6 +43,9 @@ class Imagemagick(Package): depends_on('libtiff') depends_on('ghostscript') + def url_for_version(self, version): + return "https://github.com/ImageMagick/ImageMagick/archive/{0}.tar.gz".format(version) + def install(self, spec, prefix): configure('--prefix={0}'.format(prefix)) -- cgit v1.2.3-70-g09d2 From d4377c129358c8e1ab05a75e8728d1db439625ba Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 12 Aug 2016 09:59:38 -0500 Subject: Add Python 3.5 support, latest version of PySide --- var/spack/repos/builtin/packages/py-pyside/package.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-pyside/package.py b/var/spack/repos/builtin/packages/py-pyside/package.py index c938c5a3ce..186f4556bf 100644 --- a/var/spack/repos/builtin/packages/py-pyside/package.py +++ b/var/spack/repos/builtin/packages/py-pyside/package.py @@ -31,8 +31,8 @@ class PyPyside(Package): homepage = "https://pypi.python.org/pypi/pyside" url = "https://pypi.python.org/packages/source/P/PySide/PySide-1.2.2.tar.gz" - # version('1.2.4', '3cb7174c13bd45e3e8f77638926cb8c0') # rpath problems - version('1.2.2', 'c45bc400c8a86d6b35f34c29e379e44d') + version('1.2.4', '3cb7174c13bd45e3e8f77638926cb8c0') # rpath problems + version('1.2.2', 'c45bc400c8a86d6b35f34c29e379e44d', preferred=True) depends_on('cmake', type='build') @@ -72,6 +72,13 @@ class PyPyside(Package): # PySide can't find the Shiboken library, even though it comes # bundled with it and is installed in the same directory. + # PySide does not provide official support for + # Python 3.5, but it should work fine + filter_file("'Programming Language :: Python :: 3.4'", + "'Programming Language :: Python :: 3.4',\r\n " + "'Programming Language :: Python :: 3.5'", + "setup.py") + def install(self, spec, prefix): python('setup.py', 'install', '--prefix=%s' % prefix, -- cgit v1.2.3-70-g09d2 From bc64990bc65bba623f789116ab0937c896c840ea Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 12 Aug 2016 12:16:48 -0500 Subject: Replace python('setup.py' with setup_py( --- var/spack/repos/builtin/packages/py-pyside/package.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-pyside/package.py b/var/spack/repos/builtin/packages/py-pyside/package.py index 186f4556bf..e575864fab 100644 --- a/var/spack/repos/builtin/packages/py-pyside/package.py +++ b/var/spack/repos/builtin/packages/py-pyside/package.py @@ -80,6 +80,4 @@ class PyPyside(Package): "setup.py") def install(self, spec, prefix): - python('setup.py', 'install', - '--prefix=%s' % prefix, - '--jobs=%s' % make_jobs) + setup_py('install', '--prefix=%s' % prefix, '--jobs=%s' % make_jobs) -- cgit v1.2.3-70-g09d2 From 3edfa390f7abc902cbb1a2c66423f5228cd7b467 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Mon, 15 Aug 2016 11:19:40 +0100 Subject: Basic package file for plumed and boilerplate for external intel mpi --- etc/spack/packages.yaml | 5 ++ .../repos/builtin/packages/intelmpi/package.py | 17 ++++ var/spack/repos/builtin/packages/plumed/package.py | 100 +++++---------------- 3 files changed, 46 insertions(+), 76 deletions(-) create mode 100644 etc/spack/packages.yaml create mode 100644 var/spack/repos/builtin/packages/intelmpi/package.py (limited to 'var') diff --git a/etc/spack/packages.yaml b/etc/spack/packages.yaml new file mode 100644 index 0000000000..41d8c5f9f6 --- /dev/null +++ b/etc/spack/packages.yaml @@ -0,0 +1,5 @@ +packages: + intelmpi: + paths: + intelmpi@4.1.0%gcc@4.4.7 arch=linux-x86_64: /software/compilers/intel/13.0/impi/4.1.0.024 + buildable: False diff --git a/var/spack/repos/builtin/packages/intelmpi/package.py b/var/spack/repos/builtin/packages/intelmpi/package.py new file mode 100644 index 0000000000..16cfbab260 --- /dev/null +++ b/var/spack/repos/builtin/packages/intelmpi/package.py @@ -0,0 +1,17 @@ +from spack import * + +class Intelmpi(Package): + """Intel MPI""" + + homepage = "http://www.example.com" + url = "https://software.intel.com/en-us/intel-mpi-library" + + version('4.1.0') + + # Provides a virtual dependency 'mpi' + provides('mpi') + +# def install(self, spec, prefix): +# configure("--prefix=%s" % prefix) +# make() +# make("install") diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index b670b4c2b8..b179076b7f 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -22,91 +22,39 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -import subprocess - +# +# This is a template package file for Spack. We've put "FIXME" +# next to all the things you'll want to change. Once you've handled +# them, you can save this file and test your package like this: +# +# spack install plumed +# +# You can edit this file again by typing: +# +# spack edit plumed +# +# See the Spack documentation for more information on packaging. +# If you submit this package back to Spack as a pull request, +# please first remove this boilerplate and all FIXME comments. +# from spack import * class Plumed(Package): """PLUMED is an open source library for free energy calculations in - molecular systems which works together with some of the most popular - molecular dynamics engines. - - Free energy calculations can be performed as a function of many order - parameters with a particular focus on biological problems, using state - of the art methods such as metadynamics, umbrella sampling and - Jarzynski-equation based steered MD. + molecular systems which works together with some of the most popular + molecular dynamics engines.""" - The software, written in C++, can be easily interfaced with both fortran - and C/C++ codes. - """ - homepage = 'http://www.plumed.org/' - url = 'https://github.com/plumed/plumed2/archive/v2.2.3.tar.gz' + # FIXME: Add a proper url for your package's homepage here. + homepage = "http://www.plumed.org/home" + url = "https://github.com/plumed/plumed2" - version('2.2.3', 'a6e3863e40aac07eb8cf739cbd14ecf8') + version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3') - variant('shared', default=True, description='Builds shared libraries') - variant('mpi', default=True, description='Activates MPI support') - variant('gsl', default=True, description='Activates GSL support') - - depends_on('zlib') - depends_on('blas') - depends_on('lapack') - - depends_on('mpi', when='+mpi') - depends_on('gsl', when='+gsl') - - # Dictionary mapping PLUMED versions to the patches it provides - # interactively - plumed_patches = { - '2.2.3': { - 'amber-14': '1', - 'gromacs-4.5.7': '2', - 'gromacs-4.6.7': '3', - 'gromacs-5.0.7': '4', - 'gromacs-5.1.2': '5', - 'lammps-6Apr13': '6', - 'namd-2.8': '7', - 'namd-2.9': '8', - 'espresso-5.0.2': '9' - } - } - - def apply_patch(self, other): - plumed = subprocess.Popen( - [join_path(self.spec.prefix.bin, 'plumed'), 'patch', '-p'], - stdin=subprocess.PIPE - ) - opts = Plumed.plumed_patches[str(self.version)] - search = '{0.name}-{0.version}'.format(other) - choice = opts[search] + '\n' - plumed.stdin.write(choice) - plumed.wait() - - def setup_dependent_package(self, module, ext_spec): - # Make plumed visible from dependent packages - module.plumed = Executable(join_path(self.spec.prefix.bin, 'plumed')) + # FIXME: Add additional dependencies if required. + depends_on('intelmpi') def install(self, spec, prefix): - # From plumed docs : - # Also consider that this is different with respect to what some other - # configure script does in that variables such as MPICXX are - # completely ignored here. In case you work on a machine where CXX is - # set to a serial compiler and MPICXX to a MPI compiler, to compile - # with MPI you should use: - # - # > ./configure CXX="$MPICXX" - configure_opts = [ - 'CXX={0}'.format(spec['mpi'].mpicxx) - ] if '+mpi' in self.spec else [] - - configure_opts.extend([ - '--prefix={0}'.format(prefix), - '--enable-shared={0}'.format('yes' if '+shared' in spec else 'no'), - '--enable-mpi={0}'.format('yes' if '+mpi' in spec else 'no'), - '--enable-gsl={0}'.format('yes' if '+gsl' in spec else 'no') - ]) - - configure(*configure_opts) + # FIXME: Unknown build system make() make('install') -- cgit v1.2.3-70-g09d2 From 0d17d90b2923e7593268d69614f9ae4266bae08f Mon Sep 17 00:00:00 2001 From: Ben Boeckel Date: Mon, 15 Aug 2016 10:45:19 -0400 Subject: packages: mark builddeps as type='build' --- var/spack/repos/builtin/packages/bpp-core/package.py | 2 +- var/spack/repos/builtin/packages/bpp-phyl/package.py | 2 +- var/spack/repos/builtin/packages/bpp-seq/package.py | 2 +- var/spack/repos/builtin/packages/bpp-suite/package.py | 2 +- var/spack/repos/builtin/packages/cp2k/package.py | 2 +- var/spack/repos/builtin/packages/parmetis/package.py | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bpp-core/package.py b/var/spack/repos/builtin/packages/bpp-core/package.py index 40360a03b3..f716a2ee05 100644 --- a/var/spack/repos/builtin/packages/bpp-core/package.py +++ b/var/spack/repos/builtin/packages/bpp-core/package.py @@ -33,7 +33,7 @@ class BppCore(Package): version('2.2.0', '5789ed2ae8687d13664140cd77203477') - depends_on('cmake') + depends_on('cmake', type='build') def install(self, spec, prefix): cmake('-DBUILD_TESTING=FALSE', '.', *std_cmake_args) diff --git a/var/spack/repos/builtin/packages/bpp-phyl/package.py b/var/spack/repos/builtin/packages/bpp-phyl/package.py index 62db8d5545..4ff77f1540 100644 --- a/var/spack/repos/builtin/packages/bpp-phyl/package.py +++ b/var/spack/repos/builtin/packages/bpp-phyl/package.py @@ -33,7 +33,7 @@ class BppPhyl(Package): version('2.2.0', '5c40667ec0bf37e0ecaba321be932770') - depends_on('cmake') + depends_on('cmake', type='build') depends_on('bpp-core') depends_on('bpp-seq') diff --git a/var/spack/repos/builtin/packages/bpp-seq/package.py b/var/spack/repos/builtin/packages/bpp-seq/package.py index 7132c668b3..15c99da2b1 100644 --- a/var/spack/repos/builtin/packages/bpp-seq/package.py +++ b/var/spack/repos/builtin/packages/bpp-seq/package.py @@ -33,7 +33,7 @@ class BppSeq(Package): version('2.2.0', '44adef0ff4d5ca4e69ccf258c9270633') - depends_on('cmake') + depends_on('cmake', type='build') depends_on('bpp-core') def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/bpp-suite/package.py b/var/spack/repos/builtin/packages/bpp-suite/package.py index 41e90e375d..ae8b7e6b1a 100644 --- a/var/spack/repos/builtin/packages/bpp-suite/package.py +++ b/var/spack/repos/builtin/packages/bpp-suite/package.py @@ -35,7 +35,7 @@ class BppSuite(Package): version('2.2.0', 'd8b29ad7ccf5bd3a7beb701350c9e2a4') # FIXME: Add dependencies if required. - depends_on('cmake') + depends_on('cmake', type='build') depends_on('texinfo') depends_on('bpp-core') depends_on('bpp-seq') diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 5f59286323..ce9675d300 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -42,7 +42,7 @@ class Cp2k(Package): variant('mpi', default=True, description='Enable MPI support') variant('plumed', default=False, description='Enable PLUMED support') - depends_on('python') # Build dependency + depends_on('python', type='build') depends_on('lapack') depends_on('blas') diff --git a/var/spack/repos/builtin/packages/parmetis/package.py b/var/spack/repos/builtin/packages/parmetis/package.py index 2750df2bdb..8afae91af1 100644 --- a/var/spack/repos/builtin/packages/parmetis/package.py +++ b/var/spack/repos/builtin/packages/parmetis/package.py @@ -44,7 +44,7 @@ class Parmetis(Package): description='Builds the library in debug mode') variant('gdb', default=False, description='Enables gdb support') - depends_on('cmake@2.8:', type='build') # build dependency + depends_on('cmake@2.8:', type='build') depends_on('mpi') depends_on('metis@5:') -- cgit v1.2.3-70-g09d2 From eb13cbe9bdeca32f9c3cc4040e739c27bab2fc63 Mon Sep 17 00:00:00 2001 From: Ben Boeckel Date: Mon, 15 Aug 2016 10:46:05 -0400 Subject: r-datatable: fix nolink dependency --- var/spack/repos/builtin/packages/r-datatable/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/r-datatable/package.py b/var/spack/repos/builtin/packages/r-datatable/package.py index 8b50643341..fb0b2f1053 100644 --- a/var/spack/repos/builtin/packages/r-datatable/package.py +++ b/var/spack/repos/builtin/packages/r-datatable/package.py @@ -39,7 +39,7 @@ class RDatatable(Package): extends('R') - depends_on('r-chron') + depends_on('r-chron', type='nolink') def install(self, spec, prefix): R('CMD', 'INSTALL', '--library={0}'.format(self.module.r_lib_dir), -- cgit v1.2.3-70-g09d2 From 826732efec7ed605258106f9a3e3ae57344bbda9 Mon Sep 17 00:00:00 2001 From: Ben Boeckel Date: Mon, 15 Aug 2016 10:46:23 -0400 Subject: packages: mark builddeps as type='build' Less sure about these. --- var/spack/repos/builtin/packages/bpp-suite/package.py | 2 +- var/spack/repos/builtin/packages/ibmisc/package.py | 2 +- var/spack/repos/builtin/packages/openspeedshop/package.py | 6 +++--- var/spack/repos/builtin/packages/qt/package.py | 2 +- var/spack/repos/builtin/packages/texlive/package.py | 2 +- 5 files changed, 7 insertions(+), 7 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bpp-suite/package.py b/var/spack/repos/builtin/packages/bpp-suite/package.py index ae8b7e6b1a..ef7f25a7ce 100644 --- a/var/spack/repos/builtin/packages/bpp-suite/package.py +++ b/var/spack/repos/builtin/packages/bpp-suite/package.py @@ -36,7 +36,7 @@ class BppSuite(Package): # FIXME: Add dependencies if required. depends_on('cmake', type='build') - depends_on('texinfo') + depends_on('texinfo', type='build') depends_on('bpp-core') depends_on('bpp-seq') depends_on('bpp-phyl') diff --git a/var/spack/repos/builtin/packages/ibmisc/package.py b/var/spack/repos/builtin/packages/ibmisc/package.py index 8e83058e94..736886df96 100644 --- a/var/spack/repos/builtin/packages/ibmisc/package.py +++ b/var/spack/repos/builtin/packages/ibmisc/package.py @@ -34,7 +34,7 @@ class Ibmisc(CMakePackage): depends_on('blitz', when='+blitz') depends_on('netcdf-cxx4', when='+netcdf') depends_on('udunits2', when='+udunits2') - depends_on('googletest', when='+googletest') + depends_on('googletest', when='+googletest', type='build') depends_on('py-cython', when='+python', type=nolink) depends_on('py-numpy', when='+python', type=nolink) depends_on('boost', when='+boost') diff --git a/var/spack/repos/builtin/packages/openspeedshop/package.py b/var/spack/repos/builtin/packages/openspeedshop/package.py index 5e141060b2..270a4e68d8 100644 --- a/var/spack/repos/builtin/packages/openspeedshop/package.py +++ b/var/spack/repos/builtin/packages/openspeedshop/package.py @@ -104,9 +104,9 @@ class Openspeedshop(Package): depends_on("cmake@3.0.2", type='build') # Dependencies for openspeedshop that are common to all the variants of # the OpenSpeedShop build - depends_on("bison") - depends_on("flex") - depends_on("binutils@2.24+krellpatch") + depends_on("bison", type='build') + depends_on("flex", type='build') + depends_on("binutils@2.24+krellpatch", type='build') depends_on("libelf") depends_on("libdwarf") depends_on("sqlite") diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index e496a3e4d5..4239fa292b 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -65,7 +65,7 @@ class Qt(Package): # depends_on("gperf") # depends_on("flex", type='build') # depends_on("bison", type='build') - # depends_on("ruby") + # depends_on("ruby", type='build') # depends_on("icu4c") # OpenGL hardware acceleration diff --git a/var/spack/repos/builtin/packages/texlive/package.py b/var/spack/repos/builtin/packages/texlive/package.py index 64158e74cb..9b947787d2 100644 --- a/var/spack/repos/builtin/packages/texlive/package.py +++ b/var/spack/repos/builtin/packages/texlive/package.py @@ -47,7 +47,7 @@ class Texlive(Package): variant('scheme', default="small", description='Package subset to install (e.g. full, small, basic)') - depends_on('perl') + depends_on('perl', type='build') def install(self, spec, prefix): env = os.environ -- cgit v1.2.3-70-g09d2 From 042666eb7e17ab1222a0ae8edf194a8fcd8a89a9 Mon Sep 17 00:00:00 2001 From: Ben Boeckel Date: Mon, 15 Aug 2016 10:46:45 -0400 Subject: go: mark git as also being a runtime dependency --- var/spack/repos/builtin/packages/go/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/go/package.py b/var/spack/repos/builtin/packages/go/package.py index ff2c2f6781..259498c145 100644 --- a/var/spack/repos/builtin/packages/go/package.py +++ b/var/spack/repos/builtin/packages/go/package.py @@ -25,7 +25,7 @@ class Go(Package): # to-do, make non-c self-hosting compilers feasible without backflips # should be a dep on external go compiler depends_on('go-bootstrap', type='build') - depends_on('git') + depends_on('git', type='alldeps') def install(self, spec, prefix): bash = which('bash') -- cgit v1.2.3-70-g09d2 From 9ec1c0e18edc512a14e4e1085602793a7d141281 Mon Sep 17 00:00:00 2001 From: Ben Boeckel Date: Mon, 15 Aug 2016 10:47:00 -0400 Subject: opencv: make py-numpy a nolink dependency --- var/spack/repos/builtin/packages/opencv/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/opencv/package.py b/var/spack/repos/builtin/packages/opencv/package.py index 8f592342b0..03cc7ba427 100644 --- a/var/spack/repos/builtin/packages/opencv/package.py +++ b/var/spack/repos/builtin/packages/opencv/package.py @@ -76,7 +76,7 @@ class Opencv(Package): depends_on('vtk', when='+vtk') depends_on('qt', when='+qt') depends_on('jdk', when='+java') - depends_on('py-numpy', when='+python') + depends_on('py-numpy', when='+python', type='nolink') extends('python', when='+python') -- cgit v1.2.3-70-g09d2 From 27793d97dc18d235d4548d3f58176b60c70a2e40 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Mon, 15 Aug 2016 16:16:00 +0100 Subject: temp commit in current state --- var/spack/repos/builtin/packages/intelmpi/package.py | 6 ++++++ var/spack/repos/builtin/packages/plumed/package.py | 7 ++++--- 2 files changed, 10 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/intelmpi/package.py b/var/spack/repos/builtin/packages/intelmpi/package.py index 16cfbab260..7fec2a5832 100644 --- a/var/spack/repos/builtin/packages/intelmpi/package.py +++ b/var/spack/repos/builtin/packages/intelmpi/package.py @@ -11,6 +11,12 @@ class Intelmpi(Package): # Provides a virtual dependency 'mpi' provides('mpi') + def setup_dependent_environment(self, spack_env, run_env, dependent_spec): + spack_env.set('MPICC', join_path(self.prefix.bin, 'mpicc')) + spack_env.set('MPICXX', join_path(self.prefix.bin, 'mpic++')) + spack_env.set('MPIF77', join_path(self.prefix.bin, 'mpif77')) + spack_env.set('MPIF90', join_path(self.prefix.bin, 'mpif90')) + # def install(self, spec, prefix): # configure("--prefix=%s" % prefix) # make() diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index b179076b7f..58b3ba17c4 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -52,9 +52,10 @@ class Plumed(Package): version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3') # FIXME: Add additional dependencies if required. - depends_on('intelmpi') + depends_on('mpi') def install(self, spec, prefix): - # FIXME: Unknown build system + configure("--prefix=" + prefix, + "--enable-mpi", + "-enable-modules=crystallization") make() - make('install') -- cgit v1.2.3-70-g09d2 From bd8aab00e4c2ab00938e2d2658989d87b1f871f4 Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Thu, 28 Jul 2016 13:17:06 -0700 Subject: updated stat and added pygtk and dependent packages --- .../repos/builtin/packages/dyninst/package.py | 3 ++ var/spack/repos/builtin/packages/glib/package.py | 3 ++ .../packages/gobject-introspection/package.py | 48 +++++++++++++++++++++ .../repos/builtin/packages/graphlib/package.py | 5 ++- .../repos/builtin/packages/py-py2cairo/package.py | 46 ++++++++++++++++++++ .../repos/builtin/packages/py-pygobject/package.py | 49 ++++++++++++++++++++++ .../pygobject-2.28.6-introspection-1.patch | 35 ++++++++++++++++ .../repos/builtin/packages/py-pygtk/package.py | 47 +++++++++++++++++++++ var/spack/repos/builtin/packages/stat/package.py | 18 ++++++-- 9 files changed, 249 insertions(+), 5 deletions(-) create mode 100644 var/spack/repos/builtin/packages/gobject-introspection/package.py create mode 100644 var/spack/repos/builtin/packages/py-py2cairo/package.py create mode 100644 var/spack/repos/builtin/packages/py-pygobject/package.py create mode 100644 var/spack/repos/builtin/packages/py-pygobject/pygobject-2.28.6-introspection-1.patch create mode 100644 var/spack/repos/builtin/packages/py-pygtk/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/dyninst/package.py b/var/spack/repos/builtin/packages/dyninst/package.py index 90c83bdc3a..856bd26d66 100644 --- a/var/spack/repos/builtin/packages/dyninst/package.py +++ b/var/spack/repos/builtin/packages/dyninst/package.py @@ -28,10 +28,13 @@ from spack import * class Dyninst(Package): """API for dynamic binary instrumentation. Modify programs while they are executing without recompiling, re-linking, or re-executing.""" + homepage = "https://paradyn.org" url = "http://www.dyninst.org/sites/default/files/downloads/dyninst/8.1.2/DyninstAPI-8.1.2.tgz" list_url = "http://www.dyninst.org/downloads/dyninst-8.x" + version('9.2.0', 'ad023f85e8e57837ed9de073b59d6bab', + url="https://github.com/dyninst/dyninst/archive/v9.2.0.tar.gz") version('9.1.0', '5c64b77521457199db44bec82e4988ac', url="http://www.paradyn.org/release9.1.0/DyninstAPI-9.1.0.tgz") version('8.2.1', 'abf60b7faabe7a2e4b54395757be39c7', diff --git a/var/spack/repos/builtin/packages/glib/package.py b/var/spack/repos/builtin/packages/glib/package.py index 2720831e4f..15e89afc43 100644 --- a/var/spack/repos/builtin/packages/glib/package.py +++ b/var/spack/repos/builtin/packages/glib/package.py @@ -30,11 +30,14 @@ class Glib(Package): providing data structure handling for C, portability wrappers and interfaces for such runtime functionality as an event loop, threads, dynamic loading and an object system.""" + homepage = "https://developer.gnome.org/glib/" url = "http://ftp.gnome.org/pub/gnome/sources/glib/2.42/glib-2.42.1.tar.xz" version('2.49.4', 'e2c87c03017b0cd02c4c73274b92b148') version('2.42.1', '89c4119e50e767d3532158605ee9121a') + version('2.48.1', '67bd3b75c9f6d5587b457dc01cdcd5bb', + url='http://ftp.gnome.org/pub/GNOME/sources/glib/2.48/glib-2.48.1.tar.xz') depends_on('libffi') depends_on('zlib') diff --git a/var/spack/repos/builtin/packages/gobject-introspection/package.py b/var/spack/repos/builtin/packages/gobject-introspection/package.py new file mode 100644 index 0000000000..a1efdbe2b4 --- /dev/null +++ b/var/spack/repos/builtin/packages/gobject-introspection/package.py @@ -0,0 +1,48 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GobjectIntrospection(Package): + """The GObject Introspection is used to describe the program APIs and + collect them in a uniform, machine readable format.Cairo is a 2D graphics + library with support for multiple output""" + + homepage = "https://wiki.gnome.org/Projects/GObjectIntrospection" + url = "http://ftp.gnome.org/pub/gnome/sources/gobject-introspection/1.48/gobject-introspection-1.48.0.tar.xz" + + version('1.48.0', '01301fa9019667d48e927353e08bc218') + + depends_on("glib") + depends_on("python") + depends_on("cairo") + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + # we need to filter this file to avoid an overly long hashbang line + filter_file('@PYTHON@', 'python', + 'tools/g-ir-tool-template.in') + make() + make("install") diff --git a/var/spack/repos/builtin/packages/graphlib/package.py b/var/spack/repos/builtin/packages/graphlib/package.py index 0c3cd9b649..1e0eb2bf3b 100644 --- a/var/spack/repos/builtin/packages/graphlib/package.py +++ b/var/spack/repos/builtin/packages/graphlib/package.py @@ -27,10 +27,11 @@ from spack import * class Graphlib(Package): """Library to create, manipulate, and export graphs Graphlib.""" - homepage = "http://https://github.com/lee218llnl/graphlib" - url = "https://github.com/lee218llnl/graphlib/archive/v2.0.0.tar.gz" + homepage = "https://github.com/LLNL/graphlib" + url = "https://github.com/LLNL/graphlib/archive/v2.0.0.tar.gz" version('2.0.0', '43c6df84f1d38ba5a5dce0ae19371a70') + version('3.0.0', '625d199f97ab1b84cbc8daabcaee5e2a') depends_on('cmake', type='build') diff --git a/var/spack/repos/builtin/packages/py-py2cairo/package.py b/var/spack/repos/builtin/packages/py-py2cairo/package.py new file mode 100644 index 0000000000..131e8986f2 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-py2cairo/package.py @@ -0,0 +1,46 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * +import re + + +class PyPy2cairo(Package): + """bindings for the Cairo for Python 2, + to be used in Python.""" + + homepage = "https://pypi.python.org/pypi/pycairo" + url = "https://cairographics.org/releases/py2cairo-1.10.0.tar.bz2" + + version('1.10.0', '20337132c4ab06c1146ad384d55372c5') + + extends('python') + depends_on("cairo") + depends_on("pixman") + + def install(self, spec, prefix): + python('waf', 'configure', '--prefix=%s' % prefix) + python('waf', 'build') + python('waf', 'install') + diff --git a/var/spack/repos/builtin/packages/py-pygobject/package.py b/var/spack/repos/builtin/packages/py-pygobject/package.py new file mode 100644 index 0000000000..73eb47138d --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pygobject/package.py @@ -0,0 +1,49 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * +import re + + +class PyPygobject(Package): + """bindings for the GLib, and GObject, + to be used in Python.""" + + homepage = "https://pypi.python.org/pypi/pygobject" + url = "https://pypi.python.org/packages/6d/15/97c8b5ccca2be14cf59a2f79e15e3a82a1c3408a6b76b4107689a8b94846/pygobject-2.28.3.tar.bz2" + + version('2.28.3', 'aa64900b274c4661a5c32e52922977f9') + + extends('python') + depends_on("libffi") + depends_on('glib') + depends_on('py-py2cairo') + depends_on('gobject-introspection') + + patch('pygobject-2.28.6-introspection-1.patch') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make("install", parallel=False) diff --git a/var/spack/repos/builtin/packages/py-pygobject/pygobject-2.28.6-introspection-1.patch b/var/spack/repos/builtin/packages/py-pygobject/pygobject-2.28.6-introspection-1.patch new file mode 100644 index 0000000000..ef96ba3352 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pygobject/pygobject-2.28.6-introspection-1.patch @@ -0,0 +1,35 @@ +Submitted By: Andrew Benton +Date: 2012-03-29 +Initial Package Version: 2.28.6 +Upstream Status: not submitted +Origin: me +Description: Fixes compiling with a recent version of gobject-introspection + +--- pygobject-2.28.6/gi/pygi-info.c-orig 2012-03-29 02:27:37.494228732 +0100 ++++ pygobject-2.28.6/gi/pygi-info.c 2012-03-29 02:26:37.735132310 +0100 +@@ -162,9 +162,6 @@ + case GI_INFO_TYPE_CONSTANT: + type = &PyGIConstantInfo_Type; + break; +- case GI_INFO_TYPE_ERROR_DOMAIN: +- type = &PyGIErrorDomainInfo_Type; +- break; + case GI_INFO_TYPE_UNION: + type = &PyGIUnionInfo_Type; + break; +@@ -481,7 +478,6 @@ + case GI_INFO_TYPE_INVALID: + case GI_INFO_TYPE_FUNCTION: + case GI_INFO_TYPE_CONSTANT: +- case GI_INFO_TYPE_ERROR_DOMAIN: + case GI_INFO_TYPE_VALUE: + case GI_INFO_TYPE_SIGNAL: + case GI_INFO_TYPE_PROPERTY: +@@ -860,7 +856,6 @@ + case GI_INFO_TYPE_INVALID: + case GI_INFO_TYPE_FUNCTION: + case GI_INFO_TYPE_CONSTANT: +- case GI_INFO_TYPE_ERROR_DOMAIN: + case GI_INFO_TYPE_VALUE: + case GI_INFO_TYPE_SIGNAL: + case GI_INFO_TYPE_PROPERTY: diff --git a/var/spack/repos/builtin/packages/py-pygtk/package.py b/var/spack/repos/builtin/packages/py-pygtk/package.py new file mode 100644 index 0000000000..359b844a72 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pygtk/package.py @@ -0,0 +1,47 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * +import re + + +class PyPygtk(Package): + """bindings for the Gtk in Python""" + homepage = "http://www.pygtk.org/" + url = "http://ftp.gnome.org/pub/GNOME/sources/pygtk/2.24/pygtk-2.24.0.tar.gz" + + version('2.24.0', 'd27c7f245a9e027f6b6cd9acb7468e36') + + extends('python') + depends_on("libffi") + depends_on('cairo') + depends_on('glib') + depends_on('gtkplus') + depends_on('py-pygobject') + depends_on('py-py2cairo') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make("install", parallel=False) diff --git a/var/spack/repos/builtin/packages/stat/package.py b/var/spack/repos/builtin/packages/stat/package.py index ec2fae5e9b..32ea8aef54 100644 --- a/var/spack/repos/builtin/packages/stat/package.py +++ b/var/spack/repos/builtin/packages/stat/package.py @@ -27,22 +27,34 @@ from spack import * class Stat(Package): """Library to create, manipulate, and export graphs Graphlib.""" + homepage = "http://paradyn.org/STAT/STAT.html" url = "https://github.com/lee218llnl/stat/archive/v2.0.0.tar.gz" version('2.2.0', '26bd69dd57a15afdd5d0ebdb0b7fb6fc') version('2.1.0', 'ece26beaf057aa9134d62adcdda1ba91') version('2.0.0', 'c7494210b0ba26b577171b92838e1a9b') + version('3.0.0b', '31df1c2e56ce6ab2a0fe963cd47b769a', url='https://github.com/LLNL/STAT/files/382650/STAT-3.0.0b.tar.gz') + # TODO: dysect requires Dyninst patch for version 3.0.0b variant('dysect', default=False, description="enable DySectAPI") + variant('examples', default=False, description="enable examples") + depends_on('autoconf', type='build') + depends_on('automake', type='build') + depends_on('libtool', type='build') depends_on('libelf') depends_on('libdwarf') depends_on('dyninst') - depends_on('graphlib') + depends_on('graphlib@2.0.0', when='@2.0.0:2.2.0') + depends_on('graphlib@3.0.0', when='@3:') depends_on('graphviz', type=alldeps) depends_on('launchmon') depends_on('mrnet') + depends_on('python') + depends_on('py-pygtk') + depends_on('swig') + depends_on('mpi', when='+examples') patch('configure_mpicxx.patch', when='@2.1.0') @@ -50,8 +62,6 @@ class Stat(Package): configure_args = [ "--enable-gui", "--prefix=%s" % prefix, - # Examples require MPI: avoid this dependency. - "--disable-examples", "--with-launchmon=%s" % spec['launchmon'].prefix, "--with-mrnet=%s" % spec['mrnet'].prefix, "--with-graphlib=%s" % spec['graphlib'].prefix, @@ -60,6 +70,8 @@ class Stat(Package): ] if '+dysect' in spec: configure_args.append('--enable-dysectapi') + if '~examples' in spec: + configure_args.append('--disable-examples') configure(*configure_args) make(parallel=False) -- cgit v1.2.3-70-g09d2 From 8b949376092e66d415bad473331dbc08eaa2e021 Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Thu, 28 Jul 2016 13:49:35 -0700 Subject: flake 8 fixes for stat and dependents flake 8 fixes for dyninst flake 8 fixes for dyninst flake 8 fixes for dyninst --- var/spack/repos/builtin/packages/dyninst/package.py | 4 ++-- var/spack/repos/builtin/packages/py-py2cairo/package.py | 2 -- var/spack/repos/builtin/packages/py-pygobject/package.py | 1 - var/spack/repos/builtin/packages/py-pygtk/package.py | 1 - var/spack/repos/builtin/packages/stat/package.py | 3 ++- 5 files changed, 4 insertions(+), 7 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/dyninst/package.py b/var/spack/repos/builtin/packages/dyninst/package.py index 856bd26d66..997f012992 100644 --- a/var/spack/repos/builtin/packages/dyninst/package.py +++ b/var/spack/repos/builtin/packages/dyninst/package.py @@ -30,7 +30,7 @@ class Dyninst(Package): are executing without recompiling, re-linking, or re-executing.""" homepage = "https://paradyn.org" - url = "http://www.dyninst.org/sites/default/files/downloads/dyninst/8.1.2/DyninstAPI-8.1.2.tgz" + url = "https://github.com/dyninst/dyninst/archive/v9.2.0.tar.gz" list_url = "http://www.dyninst.org/downloads/dyninst-8.x" version('9.2.0', 'ad023f85e8e57837ed9de073b59d6bab', @@ -50,7 +50,7 @@ class Dyninst(Package): depends_on('cmake', type='build') # new version uses cmake - def install(self, spec, prefix): + def install(self, spec, prefix): # NOQA: ignore=F811 libelf = spec['libelf'].prefix libdwarf = spec['libdwarf'].prefix diff --git a/var/spack/repos/builtin/packages/py-py2cairo/package.py b/var/spack/repos/builtin/packages/py-py2cairo/package.py index 131e8986f2..efc3645745 100644 --- a/var/spack/repos/builtin/packages/py-py2cairo/package.py +++ b/var/spack/repos/builtin/packages/py-py2cairo/package.py @@ -23,7 +23,6 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * -import re class PyPy2cairo(Package): @@ -43,4 +42,3 @@ class PyPy2cairo(Package): python('waf', 'configure', '--prefix=%s' % prefix) python('waf', 'build') python('waf', 'install') - diff --git a/var/spack/repos/builtin/packages/py-pygobject/package.py b/var/spack/repos/builtin/packages/py-pygobject/package.py index 73eb47138d..3af849e758 100644 --- a/var/spack/repos/builtin/packages/py-pygobject/package.py +++ b/var/spack/repos/builtin/packages/py-pygobject/package.py @@ -23,7 +23,6 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * -import re class PyPygobject(Package): diff --git a/var/spack/repos/builtin/packages/py-pygtk/package.py b/var/spack/repos/builtin/packages/py-pygtk/package.py index 359b844a72..ab0a139f02 100644 --- a/var/spack/repos/builtin/packages/py-pygtk/package.py +++ b/var/spack/repos/builtin/packages/py-pygtk/package.py @@ -23,7 +23,6 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * -import re class PyPygtk(Package): diff --git a/var/spack/repos/builtin/packages/stat/package.py b/var/spack/repos/builtin/packages/stat/package.py index 32ea8aef54..859f570266 100644 --- a/var/spack/repos/builtin/packages/stat/package.py +++ b/var/spack/repos/builtin/packages/stat/package.py @@ -34,7 +34,8 @@ class Stat(Package): version('2.2.0', '26bd69dd57a15afdd5d0ebdb0b7fb6fc') version('2.1.0', 'ece26beaf057aa9134d62adcdda1ba91') version('2.0.0', 'c7494210b0ba26b577171b92838e1a9b') - version('3.0.0b', '31df1c2e56ce6ab2a0fe963cd47b769a', url='https://github.com/LLNL/STAT/files/382650/STAT-3.0.0b.tar.gz') + version('3.0.0b', '31df1c2e56ce6ab2a0fe963cd47b769a', + url='https://github.com/LLNL/STAT/files/382650/STAT-3.0.0b.tar.gz') # TODO: dysect requires Dyninst patch for version 3.0.0b variant('dysect', default=False, description="enable DySectAPI") -- cgit v1.2.3-70-g09d2 From 0074ecd6fa31707bc56a79ac2c9d378fd308d0f4 Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Fri, 29 Jul 2016 14:26:30 -0700 Subject: dyninst package use spec.satisfies instead of @when --- var/spack/repos/builtin/packages/dyninst/package.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/dyninst/package.py b/var/spack/repos/builtin/packages/dyninst/package.py index 997f012992..5f4ae2e9d6 100644 --- a/var/spack/repos/builtin/packages/dyninst/package.py +++ b/var/spack/repos/builtin/packages/dyninst/package.py @@ -50,7 +50,13 @@ class Dyninst(Package): depends_on('cmake', type='build') # new version uses cmake - def install(self, spec, prefix): # NOQA: ignore=F811 + def install(self, spec, prefix): + if spec.satisfies('@:8.1'): + configure("--prefix=" + prefix) + make() + make("install") + return + libelf = spec['libelf'].prefix libdwarf = spec['libdwarf'].prefix -- cgit v1.2.3-70-g09d2 From f9cb21e8868ebf7555c715e353a5ec6bec4aad39 Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Fri, 29 Jul 2016 15:42:16 -0700 Subject: flake 8 fixes for dyninst --- var/spack/repos/builtin/packages/dyninst/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/dyninst/package.py b/var/spack/repos/builtin/packages/dyninst/package.py index 5f4ae2e9d6..55c319165f 100644 --- a/var/spack/repos/builtin/packages/dyninst/package.py +++ b/var/spack/repos/builtin/packages/dyninst/package.py @@ -56,7 +56,7 @@ class Dyninst(Package): make() make("install") return - + libelf = spec['libelf'].prefix libdwarf = spec['libdwarf'].prefix -- cgit v1.2.3-70-g09d2 From 69931996bf88a74fb256ee778691ec775963e904 Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Mon, 8 Aug 2016 16:02:33 -0700 Subject: added dyninst patches for stat+dysect --- .../repos/builtin/packages/dyninst/package.py | 6 ++ .../builtin/packages/dyninst/stackanalysis_h.patch | 11 +++ .../builtin/packages/dyninst/stat_dysect.patch | 96 ++++++++++++++++++++++ var/spack/repos/builtin/packages/stat/package.py | 7 +- 4 files changed, 117 insertions(+), 3 deletions(-) create mode 100644 var/spack/repos/builtin/packages/dyninst/stackanalysis_h.patch create mode 100644 var/spack/repos/builtin/packages/dyninst/stat_dysect.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/dyninst/package.py b/var/spack/repos/builtin/packages/dyninst/package.py index 55c319165f..3df7ca551d 100644 --- a/var/spack/repos/builtin/packages/dyninst/package.py +++ b/var/spack/repos/builtin/packages/dyninst/package.py @@ -44,11 +44,17 @@ class Dyninst(Package): version('8.1.1', 'd1a04e995b7aa70960cd1d1fac8bd6ac', url="http://www.paradyn.org/release8.1/DyninstAPI-8.1.1.tgz") + variant('stat_dysect', default=False, + description="patch for STAT's DySectAPI") + depends_on("libelf") depends_on("libdwarf") depends_on("boost@1.42:") depends_on('cmake', type='build') + patch('stat_dysect.patch', when='+stat_dysect') + patch('stackanalysis_h.patch', when='@9.2.0') + # new version uses cmake def install(self, spec, prefix): if spec.satisfies('@:8.1'): diff --git a/var/spack/repos/builtin/packages/dyninst/stackanalysis_h.patch b/var/spack/repos/builtin/packages/dyninst/stackanalysis_h.patch new file mode 100644 index 0000000000..2c04d935d9 --- /dev/null +++ b/var/spack/repos/builtin/packages/dyninst/stackanalysis_h.patch @@ -0,0 +1,11 @@ +--- a/dataflowAPI/h/stackanalysis.h 2016-06-29 14:54:14.000000000 -0700 ++++ b/dataflowAPI/h/stackanalysis.h 2016-08-02 09:50:13.619079000 -0700 +@@ -331,7 +331,7 @@ + + // To build intervals, we must replay the effect of each instruction. + // To avoid sucking enormous time, we keep those transfer functions around... +- typedef std::map> ++ typedef std::map > + InstructionEffects; + + DATAFLOW_EXPORT StackAnalysis(); diff --git a/var/spack/repos/builtin/packages/dyninst/stat_dysect.patch b/var/spack/repos/builtin/packages/dyninst/stat_dysect.patch new file mode 100644 index 0000000000..c15403683f --- /dev/null +++ b/var/spack/repos/builtin/packages/dyninst/stat_dysect.patch @@ -0,0 +1,96 @@ +From 3aebb41ce0ea5b578a1ebf6810446c660066c525 Mon Sep 17 00:00:00 2001 +From: Jesper Puge Nielsen +Date: Wed, 12 Aug 2015 21:07:52 -0700 +Subject: [PATCH] =?UTF-8?q?Exposed=20stackwalker=20and=20proc=20callback=20status=20to=20DySect +=20=C3c?= +MIME-Version: 1.0 +Content-Type: text/plain; charset=UTF-8 +Content-Transfer-Encoding: 8bit + +--- + dyninstAPI/h/BPatch_process.h | 13 +++++++++++++ + dyninstAPI/src/BPatch_process.C | 18 ++++++++++++++++++ + dyninstAPI/src/dynProcess.h | 3 ++- + 3 files changed, 33 insertions(+), 1 deletions(-) + +diff --git a/dyninstAPI/h/BPatch_process.h b/dyninstAPI/h/BPatch_process.h +index 5e01bbb..1316bb2 100644 +--- a/dyninstAPI/h/BPatch_process.h ++++ b/dyninstAPI/h/BPatch_process.h +@@ -225,6 +225,10 @@ class BPATCH_DLL_EXPORT BPatch_process : public BPatch_addressSpace { + // + // this function should go away as soon as Paradyn links against Dyninst + PCProcess *lowlevel_process() const { return llproc; } ++ ++ // Expose walker from Dyninst proces ++ void *get_walker() const; ++ + // These internal funcs trigger callbacks registered to matching events + bool triggerStopThread(instPoint *intPoint, func_instance *intFunc, + int cb_ID, void *retVal); +@@ -281,6 +285,15 @@ class BPATCH_DLL_EXPORT BPatch_process : public BPatch_addressSpace { + + bool continueExecution(); + ++ // BPatch_process::keepStopped ++ // ++ // Changes the desired process stat to prevent ++ // Dyninst from resuming the process after ++ // handling the current event. ++ // Must be called from an event handler. ++ ++ void keepStopped(); ++ + // BPatch_process::terminateExecution + // + // Terminate mutatee process +diff --git a/dyninstAPI/src/BPatch_process.C b/dyninstAPI/src/BPatch_process.C +index 115f215..809e797 100644 +--- a/dyninstAPI/src/BPatch_process.C ++++ b/dyninstAPI/src/BPatch_process.C +@@ -507,6 +507,19 @@ bool BPatch_process::continueExecution() + } + + /* ++ * BPatch_process::keepStopped ++ * ++ * Changes the desired process stat to prevent ++ * Dyninst from resuming the process after ++ * handling the current event. ++ * Must be called from an event handler. ++ */ ++void BPatch_process::keepStopped() ++{ ++ llproc->setDesiredProcessState(PCProcess::ps_stopped); ++} ++ ++/* + * BPatch_process::terminateExecution + * + * Kill the thread. +@@ -1754,3 +1767,8 @@ bool BPatch_process::protectAnalyzedCode() + } + return ret; + } ++ ++void *BPatch_process::get_walker() const ++{ ++ return llproc->get_walker(); ++} +diff --git a/dyninstAPI/src/dynProcess.h b/dyninstAPI/src/dynProcess.h +index 54b0c6e..00721d1 100644 +--- a/dyninstAPI/src/dynProcess.h ++++ b/dyninstAPI/src/dynProcess.h +@@ -302,7 +302,8 @@ public: + // Stackwalking internals + bool walkStack(pdvector &stackWalk, PCThread *thread); + bool getActiveFrame(Frame &frame, PCThread *thread); +- ++ Dyninst::Stackwalker::Walker *get_walker() { return stackwalker_; } ++ + void addSignalHandler(Address, unsigned); + bool isInSignalHandler(Address addr); + +-- +1.7.1 + diff --git a/var/spack/repos/builtin/packages/stat/package.py b/var/spack/repos/builtin/packages/stat/package.py index 859f570266..7c54f22251 100644 --- a/var/spack/repos/builtin/packages/stat/package.py +++ b/var/spack/repos/builtin/packages/stat/package.py @@ -34,8 +34,8 @@ class Stat(Package): version('2.2.0', '26bd69dd57a15afdd5d0ebdb0b7fb6fc') version('2.1.0', 'ece26beaf057aa9134d62adcdda1ba91') version('2.0.0', 'c7494210b0ba26b577171b92838e1a9b') - version('3.0.0b', '31df1c2e56ce6ab2a0fe963cd47b769a', - url='https://github.com/LLNL/STAT/files/382650/STAT-3.0.0b.tar.gz') + version('3.0.0b', '4977afd3de2d444a5e1b1fc3b26a38c6', + url='https://github.com/LLNL/STAT/files/397809/STAT-3.0.0b.tar.gz') # TODO: dysect requires Dyninst patch for version 3.0.0b variant('dysect', default=False, description="enable DySectAPI") @@ -46,7 +46,8 @@ class Stat(Package): depends_on('libtool', type='build') depends_on('libelf') depends_on('libdwarf') - depends_on('dyninst') + depends_on('dyninst', when='~dysect') + depends_on('dyninst@8.2.1+stat_dysect', when='+dysect') depends_on('graphlib@2.0.0', when='@2.0.0:2.2.0') depends_on('graphlib@3.0.0', when='@3:') depends_on('graphviz', type=alldeps) -- cgit v1.2.3-70-g09d2 From 3df208efc0a6a7c7ee74e8a21dcfd999dcc1aa53 Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Tue, 9 Aug 2016 21:16:39 -0700 Subject: stat and dependences package updates --- var/spack/repos/builtin/packages/glib/package.py | 5 ++--- var/spack/repos/builtin/packages/launchmon/package.py | 2 ++ var/spack/repos/builtin/packages/stat/package.py | 4 ++-- 3 files changed, 6 insertions(+), 5 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/glib/package.py b/var/spack/repos/builtin/packages/glib/package.py index 15e89afc43..94ef95e7ab 100644 --- a/var/spack/repos/builtin/packages/glib/package.py +++ b/var/spack/repos/builtin/packages/glib/package.py @@ -35,15 +35,14 @@ class Glib(Package): url = "http://ftp.gnome.org/pub/gnome/sources/glib/2.42/glib-2.42.1.tar.xz" version('2.49.4', 'e2c87c03017b0cd02c4c73274b92b148') + version('2.48.1', '67bd3b75c9f6d5587b457dc01cdcd5bb') version('2.42.1', '89c4119e50e767d3532158605ee9121a') - version('2.48.1', '67bd3b75c9f6d5587b457dc01cdcd5bb', - url='http://ftp.gnome.org/pub/GNOME/sources/glib/2.48/glib-2.48.1.tar.xz') depends_on('libffi') depends_on('zlib') depends_on('pkg-config', type='build') depends_on('gettext') - depends_on('pcre+utf', when='@2.49:') + depends_on('pcre+utf', when='@2.48:') # The following patch is needed for gcc-6.1 patch('g_date_strftime.patch', when='@2.42.1') diff --git a/var/spack/repos/builtin/packages/launchmon/package.py b/var/spack/repos/builtin/packages/launchmon/package.py index d7c96a03d8..c2b289da4f 100644 --- a/var/spack/repos/builtin/packages/launchmon/package.py +++ b/var/spack/repos/builtin/packages/launchmon/package.py @@ -36,6 +36,8 @@ class Launchmon(Package): depends_on('autoconf', type='build') depends_on('automake', type='build') depends_on('libtool', type='build') + depends_on('libgcrypt') + depends_on('libgpg-error') def install(self, spec, prefix): configure( diff --git a/var/spack/repos/builtin/packages/stat/package.py b/var/spack/repos/builtin/packages/stat/package.py index 7c54f22251..db28c35c0f 100644 --- a/var/spack/repos/builtin/packages/stat/package.py +++ b/var/spack/repos/builtin/packages/stat/package.py @@ -34,8 +34,8 @@ class Stat(Package): version('2.2.0', '26bd69dd57a15afdd5d0ebdb0b7fb6fc') version('2.1.0', 'ece26beaf057aa9134d62adcdda1ba91') version('2.0.0', 'c7494210b0ba26b577171b92838e1a9b') - version('3.0.0b', '4977afd3de2d444a5e1b1fc3b26a38c6', - url='https://github.com/LLNL/STAT/files/397809/STAT-3.0.0b.tar.gz') + version('3.0.0b', '653f961192e84f4611cabbe31c4dcd89', + url='https://github.com/LLNL/STAT/files/410276/STAT-3.0.0b.tar.gz') # TODO: dysect requires Dyninst patch for version 3.0.0b variant('dysect', default=False, description="enable DySectAPI") -- cgit v1.2.3-70-g09d2 From 749a4e78c73139ab7a884b68a9956a184dd93dfa Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Wed, 10 Aug 2016 10:12:13 -0700 Subject: gobject-introspection requires glib version 2.48.1 --- var/spack/repos/builtin/packages/gobject-introspection/package.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/gobject-introspection/package.py b/var/spack/repos/builtin/packages/gobject-introspection/package.py index a1efdbe2b4..02ec87826d 100644 --- a/var/spack/repos/builtin/packages/gobject-introspection/package.py +++ b/var/spack/repos/builtin/packages/gobject-introspection/package.py @@ -35,7 +35,8 @@ class GobjectIntrospection(Package): version('1.48.0', '01301fa9019667d48e927353e08bc218') - depends_on("glib") + # version 1.48.0 build fails with glib 2.49.4 + depends_on("glib@2.48.1") depends_on("python") depends_on("cairo") -- cgit v1.2.3-70-g09d2 From 74dd7a36b58e3f18dd3c654ddab82737bb8c5f7c Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Wed, 10 Aug 2016 10:12:46 -0700 Subject: allow parallel build of stat --- var/spack/repos/builtin/packages/stat/package.py | 1 - 1 file changed, 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/stat/package.py b/var/spack/repos/builtin/packages/stat/package.py index db28c35c0f..20c6ee984f 100644 --- a/var/spack/repos/builtin/packages/stat/package.py +++ b/var/spack/repos/builtin/packages/stat/package.py @@ -76,5 +76,4 @@ class Stat(Package): configure_args.append('--disable-examples') configure(*configure_args) - make(parallel=False) make("install") -- cgit v1.2.3-70-g09d2 From 54ef9443d3e357a595040f6b684aa371c10432bf Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Wed, 10 Aug 2016 10:36:01 -0700 Subject: fix atk url_for_version --- var/spack/repos/builtin/packages/atk/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/atk/package.py b/var/spack/repos/builtin/packages/atk/package.py index d5b6933ec3..0a7d48774d 100644 --- a/var/spack/repos/builtin/packages/atk/package.py +++ b/var/spack/repos/builtin/packages/atk/package.py @@ -42,7 +42,7 @@ class Atk(Package): def url_for_version(self, version): """Handle atk's version-based custom URLs.""" url = 'http://ftp.gnome.org/pub/gnome/sources/atk' - return 'url+/%s/atk-%s.tar.xz' % (version.up_to(2), version) + return url + '/%s/atk-%s.tar.xz' % (version.up_to(2), version) def install(self, spec, prefix): configure("--prefix=%s" % prefix) -- cgit v1.2.3-70-g09d2 From f182590aae0ec228eab44b99f5f0aceccda88084 Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Mon, 15 Aug 2016 15:17:53 -0700 Subject: added pkg-config to build deps of cairo and pixman --- var/spack/repos/builtin/packages/cairo/package.py | 1 + var/spack/repos/builtin/packages/pixman/package.py | 1 + 2 files changed, 2 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cairo/package.py b/var/spack/repos/builtin/packages/cairo/package.py index ddb8d2fd03..b2911e126a 100644 --- a/var/spack/repos/builtin/packages/cairo/package.py +++ b/var/spack/repos/builtin/packages/cairo/package.py @@ -37,6 +37,7 @@ class Cairo(Package): depends_on("glib") depends_on("pixman") depends_on("freetype") + depends_on("pkg-config", type="build") depends_on("fontconfig@2.10.91:") # Require newer version of fontconfig. def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/pixman/package.py b/var/spack/repos/builtin/packages/pixman/package.py index 3d7e332a3f..39041587f5 100644 --- a/var/spack/repos/builtin/packages/pixman/package.py +++ b/var/spack/repos/builtin/packages/pixman/package.py @@ -34,6 +34,7 @@ class Pixman(Package): version('0.32.6', '3a30859719a41bd0f5cccffbfefdd4c2') + depends_on("pkg-config", type="build") depends_on("libpng") def install(self, spec, prefix): -- cgit v1.2.3-70-g09d2 From 9509c1006451b14e42df364ba61eb5f412d5ae3a Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Tue, 16 Aug 2016 19:38:38 +0200 Subject: octopus: new package --- .../repos/builtin/packages/octopus/package.py | 86 ++++++++++++++++++++++ 1 file changed, 86 insertions(+) create mode 100644 var/spack/repos/builtin/packages/octopus/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/octopus/package.py b/var/spack/repos/builtin/packages/octopus/package.py new file mode 100644 index 0000000000..6fa2e0368f --- /dev/null +++ b/var/spack/repos/builtin/packages/octopus/package.py @@ -0,0 +1,86 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Octopus(Package): + """A real-space finite-difference (time-dependent) density-functional + theory code.""" + + homepage = "http://www.tddft.org/programs/octopus/" + url = "http://www.tddft.org/programs/octopus/down.php?file=5.0.1/octopus-5.0.1.tar.gz" + + version('5.0.1', '2b6392ab67b843f9d4ca7413fc07e822') + + depends_on('blas') + depends_on('gsl') + depends_on('lapack') + depends_on('libxc') + depends_on('mpi') + depends_on('fftw+mpi') + + # optional dependencies: + # TODO: scalapack, metis, parmetis, netcdf, etsf_io, SPARSKIT, ARPACK, + # FEAST, Libfm, PFFT, ISF, PNFFT + + def install(self, spec, prefix): + args = [] + args.extend([ + '--prefix=%s' % prefix, + '--with-blas=%s' % to_link_flags( + spec['blas'].blas_shared_lib), + '--with-lapack=%s' % to_link_flags( + spec['lapack'].lapack_shared_lib), + '--with-gsl-prefix=%s' % spec['gsl'].prefix, + '--with-libxc-prefix=%s' % spec['libxc'].prefix, + 'CC=%s' % spec['mpi'].mpicc, + 'FC=%s' % spec['mpi'].mpifc, + '--enable-mpi', + '--with-fft-lib=-L%s -lfftw3' % spec['fftw'].prefix.lib + # --with-blacs=${prefix}/lib/libscalapack.dylib + # --with-netcdf-prefix=netcdf-fortran + # --with-etsf-io-prefix= + # --with-sparskit=${prefix}/lib/libskit.a + # --with-pfft-prefix=${prefix} --with-mpifftw-prefix=${prefix} + # --with-arpack=${prefix}/lib/libarpack.dylib + # --with-parpack=${prefix}/lib/libparpack.dylib + # --with-metis-prefix=${prefix} --with-parmetis-prefix=${prefix} + # --with-berkeleygw-prefix=${prefix} + ]) + + # Supposedly configure does not pick up the required flags for gfortran + # Without it there are: + # Error: Line truncated @ global.F90:157:132 + # Error: Unterminated character constant @ global.F90:157:20 + if spec.satisfies('%clang') or spec.satisfies('%gcc'): + args.extend([ + 'FCFLAGS=-O2 -ffree-line-length-none' + ]) + + configure(*args) + make() + # short tests take forever... + # make('check-short') + make('install') -- cgit v1.2.3-70-g09d2 From 5dcc0f7802428b59a760210f0d76a50c8a3b749c Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Mon, 8 Aug 2016 09:51:45 +0200 Subject: ape: add new package --- var/spack/repos/builtin/packages/ape/package.py | 55 +++++++++++++++++++++++++ 1 file changed, 55 insertions(+) create mode 100644 var/spack/repos/builtin/packages/ape/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/ape/package.py b/var/spack/repos/builtin/packages/ape/package.py new file mode 100644 index 0000000000..b1647798b5 --- /dev/null +++ b/var/spack/repos/builtin/packages/ape/package.py @@ -0,0 +1,55 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Ape(Package): + """A tool for generating atomic pseudopotentials within a Density-Functional + Theory framework""" + + homepage = "http://www.tddft.org/programs/APE/" + url = "http://www.tddft.org/programs/APE/sites/default/files/ape-2.2.1.tar.gz" + + version('2.2.1', 'ab81da85bd749c0c136af088c7f9ad58') + + depends_on('gsl') + depends_on('libxc') + + def install(self, spec, prefix): + args = [] + args.extend([ + '--prefix=%s' % prefix, + '--with-gsl-prefix=%s' % spec['gsl'].prefix, + '--with-libxc-prefix=%s' % spec['libxc'].prefix + ]) + + if spec.satisfies('%clang') or spec.satisfies('%gcc'): + args.extend([ + 'FCFLAGS=-O2 -ffree-line-length-none' + ]) + + configure(*args) + make() + make('install') -- cgit v1.2.3-70-g09d2 From b99e945e6da8f3e38090fe8e30f21bf105449240 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Wed, 17 Aug 2016 15:43:59 +0100 Subject: Added variants and dependencies to plumed but I'm getting an error when trying to resolve mpi to a valid virtual package --- etc/spack/packages.yaml | 5 +- .../repos/builtin/packages/intelmpi/package.py | 31 +++++++++++ var/spack/repos/builtin/packages/plumed/package.py | 61 +++++++++++++++------- 3 files changed, 76 insertions(+), 21 deletions(-) (limited to 'var') diff --git a/etc/spack/packages.yaml b/etc/spack/packages.yaml index 41d8c5f9f6..e89562e8d2 100644 --- a/etc/spack/packages.yaml +++ b/etc/spack/packages.yaml @@ -1,5 +1,8 @@ packages: intelmpi: paths: - intelmpi@4.1.0%gcc@4.4.7 arch=linux-x86_64: /software/compilers/intel/13.0/impi/4.1.0.024 + intelmpi@4.1.0%gcc@4.4.7 arch=linux-x86_64: /software/compilers/intel/13.0/impi/4.1.0.024/intel64 buildable: False + all: + providers: + mpi: [intelmpi, openmpi] diff --git a/var/spack/repos/builtin/packages/intelmpi/package.py b/var/spack/repos/builtin/packages/intelmpi/package.py index 7fec2a5832..6750ee695a 100644 --- a/var/spack/repos/builtin/packages/intelmpi/package.py +++ b/var/spack/repos/builtin/packages/intelmpi/package.py @@ -1,3 +1,27 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## from spack import * class Intelmpi(Package): @@ -17,6 +41,13 @@ class Intelmpi(Package): spack_env.set('MPIF77', join_path(self.prefix.bin, 'mpif77')) spack_env.set('MPIF90', join_path(self.prefix.bin, 'mpif90')) + def setup_dependent_package(self, module, dep_spec): + self.spec.mpicc = join_path(self.prefix.bin, 'mpicc') + self.spec.mpicxx = join_path(self.prefix.bin, 'mpic++') + self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') + self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') + self.spec.cppflags = '-DMPICH_IGNORE_CXX_SEEK' + # def install(self, spec, prefix): # configure("--prefix=%s" % prefix) # make() diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index 58b3ba17c4..023de82b9b 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -22,21 +22,6 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -# -# This is a template package file for Spack. We've put "FIXME" -# next to all the things you'll want to change. Once you've handled -# them, you can save this file and test your package like this: -# -# spack install plumed -# -# You can edit this file again by typing: -# -# spack edit plumed -# -# See the Spack documentation for more information on packaging. -# If you submit this package back to Spack as a pull request, -# please first remove this boilerplate and all FIXME comments. -# from spack import * @@ -51,11 +36,47 @@ class Plumed(Package): version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3') - # FIXME: Add additional dependencies if required. - depends_on('mpi') + # Variants + variant('crystallization', default=False, + description='Build support for optional crystallization module.') + variant('imd', default=False, + description='Build support for optional imd module.') + variant('manyrestraints', default=False, + description='Build support for optional manyrestraints module.') + variant('mpi', default=False, + description='Enable MPI support.') + + # Dependencies + depends_on("mpi", when="+mpi") + depends_on("netlib-lapack") + depends_on("openblas") def install(self, spec, prefix): - configure("--prefix=" + prefix, - "--enable-mpi", - "-enable-modules=crystallization") + configure("--prefix=" + prefix) +# "--enable-mpi", +# "-enable-modules=crystallization") + + # Construct list of optional modules + module_opts=[] + module_opts.extend([ + '+crystallization' if '+crystallization' in spec else '-crystallization', + '+imd' if '+imd' in spec else '-imd', + '+manyrestraints' if '+manyrestraints' in spec else '-manyrestraints' + ]) + + # Add optional arguments based on specs and variants +# config_args.extend([ + # Modules +# "--enable-modules=%s" % "".join(module_opts) if module_opts is not None, +# "--enable-mpi" if '+mpi' in spec +# ]) + + if modules_opts: + config_args.extend(["--enable-modules=%s" % "".join(module_opts)]) + + config_args.extend([ + "--enable-mpi" if '+mpi' in spec else "--disable-mpi" + ]) + make() + make("install") -- cgit v1.2.3-70-g09d2 From f4ec99ecb491560336242081142d1753afa94dd7 Mon Sep 17 00:00:00 2001 From: Marty McFadden Date: Wed, 17 Aug 2016 09:28:21 -0700 Subject: Added +piclibs variant for building PIC versions of libgfortran.a and libstdc++.a --- var/spack/repos/builtin/packages/gcc/package.py | 5 ++ var/spack/repos/builtin/packages/gcc/piclibs.patch | 62 ++++++++++++++++++++++ 2 files changed, 67 insertions(+) create mode 100644 var/spack/repos/builtin/packages/gcc/piclibs.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/gcc/package.py b/var/spack/repos/builtin/packages/gcc/package.py index 72a5cb22f8..6bcd64104b 100644 --- a/var/spack/repos/builtin/packages/gcc/package.py +++ b/var/spack/repos/builtin/packages/gcc/package.py @@ -33,6 +33,9 @@ class Gcc(Package): variant('gold', default=sys.platform != 'darwin', description="Build the gold linker plugin for ld-based LTO") + variant('piclibs', + default=False, + description="Build PIC versions of libgfortran.a and libstdc++.a") depends_on("mpfr") depends_on("gmp") @@ -50,6 +53,8 @@ class Gcc(Package): else: provides('golang', when='@4.7.1:') + patch('piclibs.patch', when='+piclibs') + def install(self, spec, prefix): # libjava/configure needs a minor fix to install into spack paths. filter_file(r"'@.*@'", "'@[[:alnum:]]*@'", 'libjava/configure', diff --git a/var/spack/repos/builtin/packages/gcc/piclibs.patch b/var/spack/repos/builtin/packages/gcc/piclibs.patch new file mode 100644 index 0000000000..0ecb793067 --- /dev/null +++ b/var/spack/repos/builtin/packages/gcc/piclibs.patch @@ -0,0 +1,62 @@ +diff --git a/libgfortran/Makefile.in b/libgfortran/Makefile.in +index 62b9f7a..7666fdb 100644 +--- a/libgfortran/Makefile.in ++++ b/libgfortran/Makefile.in +@@ -357,11 +357,11 @@ AUTOMAKE = @AUTOMAKE@ + AWK = @AWK@ + CC = @CC@ + CCDEPMODE = @CCDEPMODE@ +-CFLAGS = @CFLAGS@ ++CFLAGS = @CFLAGS@ -fPIC + CPP = @CPP@ +-CPPFLAGS = @CPPFLAGS@ ++CPPFLAGS = @CPPFLAGS@ -fPIC + CYGPATH_W = @CYGPATH_W@ +-DEFS = @DEFS@ ++DEFS = @DEFS@ -fPIC + DEPDIR = @DEPDIR@ + DSYMUTIL = @DSYMUTIL@ + DUMPBIN = @DUMPBIN@ +@@ -371,7 +371,7 @@ ECHO_T = @ECHO_T@ + EGREP = @EGREP@ + EXEEXT = @EXEEXT@ + FC = @FC@ +-FCFLAGS = @FCFLAGS@ ++FCFLAGS = @FCFLAGS@ -fPIC + FGREP = @FGREP@ + FPU_HOST_HEADER = @FPU_HOST_HEADER@ + GREP = @GREP@ +diff --git a/libstdc++-v3/Makefile.in b/libstdc++-v3/Makefile.in +index bede542..9b3e442 100644 +--- a/libstdc++-v3/Makefile.in ++++ b/libstdc++-v3/Makefile.in +@@ -115,7 +115,7 @@ CC = @CC@ + CCODECVT_CC = @CCODECVT_CC@ + CCOLLATE_CC = @CCOLLATE_CC@ + CCTYPE_CC = @CCTYPE_CC@ +-CFLAGS = @CFLAGS@ ++CFLAGS = @CFLAGS@ -fPIC + CLOCALE_CC = @CLOCALE_CC@ + CLOCALE_H = @CLOCALE_H@ + CLOCALE_INTERNAL_H = @CLOCALE_INTERNAL_H@ +@@ -124,7 +124,7 @@ CMESSAGES_H = @CMESSAGES_H@ + CMONEY_CC = @CMONEY_CC@ + CNUMERIC_CC = @CNUMERIC_CC@ + CPP = @CPP@ +-CPPFLAGS = @CPPFLAGS@ ++CPPFLAGS = @CPPFLAGS@ -fPIC + CPU_DEFINES_SRCDIR = @CPU_DEFINES_SRCDIR@ + CPU_OPT_BITS_RANDOM = @CPU_OPT_BITS_RANDOM@ + CPU_OPT_EXT_RANDOM = @CPU_OPT_EXT_RANDOM@ +@@ -139,7 +139,7 @@ CYGPATH_W = @CYGPATH_W@ + C_INCLUDE_DIR = @C_INCLUDE_DIR@ + DBLATEX = @DBLATEX@ + DEBUG_FLAGS = @DEBUG_FLAGS@ +-DEFS = @DEFS@ ++DEFS = @DEFS@ -fPIC + DOT = @DOT@ + DOXYGEN = @DOXYGEN@ + DSYMUTIL = @DSYMUTIL@ +-- +2.8.3 + -- cgit v1.2.3-70-g09d2 From 296212d78dd839c51ff3c37319715d79c05e41b2 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Wed, 17 Aug 2016 16:36:33 -0400 Subject: hdf5-blosc: Remove commit id from version specification The respective commit seems to have vanished. Now using the master branch without specifying a particular commit. --- var/spack/repos/builtin/packages/hdf5-blosc/package.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/hdf5-blosc/package.py b/var/spack/repos/builtin/packages/hdf5-blosc/package.py index b9c19dff62..c31f8cfe93 100644 --- a/var/spack/repos/builtin/packages/hdf5-blosc/package.py +++ b/var/spack/repos/builtin/packages/hdf5-blosc/package.py @@ -51,7 +51,8 @@ class Hdf5Blosc(Package): homepage = "https://github.com/Blosc/hdf5-blosc" url = "https://github.com/Blosc/hdf5-blosc/archive/master.zip" - version('master', '02c04acbf4bec66ec8a35bf157d1c9de') + # version('master', '02c04acbf4bec66ec8a35bf157d1c9de') + version('master', branch='master') depends_on("c-blosc") depends_on("hdf5") -- cgit v1.2.3-70-g09d2 From 6641f424177ca3565a99c493827582f5511b100a Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Thu, 18 Aug 2016 13:19:36 +0100 Subject: Not compiling due to mpi error. Also getting this error from the command line so could be separate issue. Otherwise package definition first draft complete. --- etc/spack/packages.yaml | 6 ++-- .../repos/builtin/packages/intelmpi/package.py | 9 +++-- var/spack/repos/builtin/packages/plumed/package.py | 42 +++++++++++++--------- 3 files changed, 35 insertions(+), 22 deletions(-) (limited to 'var') diff --git a/etc/spack/packages.yaml b/etc/spack/packages.yaml index e89562e8d2..abdd888351 100644 --- a/etc/spack/packages.yaml +++ b/etc/spack/packages.yaml @@ -3,6 +3,6 @@ packages: paths: intelmpi@4.1.0%gcc@4.4.7 arch=linux-x86_64: /software/compilers/intel/13.0/impi/4.1.0.024/intel64 buildable: False - all: - providers: - mpi: [intelmpi, openmpi] +# all: +# providers: +# mpi: [intelmpi] diff --git a/var/spack/repos/builtin/packages/intelmpi/package.py b/var/spack/repos/builtin/packages/intelmpi/package.py index 6750ee695a..5a9cdcdbf1 100644 --- a/var/spack/repos/builtin/packages/intelmpi/package.py +++ b/var/spack/repos/builtin/packages/intelmpi/package.py @@ -37,16 +37,19 @@ class Intelmpi(Package): def setup_dependent_environment(self, spack_env, run_env, dependent_spec): spack_env.set('MPICC', join_path(self.prefix.bin, 'mpicc')) - spack_env.set('MPICXX', join_path(self.prefix.bin, 'mpic++')) + spack_env.set('MPICXX', join_path(self.prefix.bin, 'mpicxx')) spack_env.set('MPIF77', join_path(self.prefix.bin, 'mpif77')) spack_env.set('MPIF90', join_path(self.prefix.bin, 'mpif90')) + # NOTE: Need to find a better way of setting this compiler argument + # which is only required when building packages with intelmpi. + spack_env.set('CXXFLAGS', '-DMPICH_IGNORE_CXX_SEEK') def setup_dependent_package(self, module, dep_spec): self.spec.mpicc = join_path(self.prefix.bin, 'mpicc') - self.spec.mpicxx = join_path(self.prefix.bin, 'mpic++') + self.spec.mpicxx = join_path(self.prefix.bin, 'mpicxx') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') - self.spec.cppflags = '-DMPICH_IGNORE_CXX_SEEK' +# self.spec.cxxflags = '-DMPICH_IGNORE_CXX_SEEK' # def install(self, spec, prefix): # configure("--prefix=%s" % prefix) diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index 023de82b9b..b1e74c5827 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -30,13 +30,15 @@ class Plumed(Package): molecular systems which works together with some of the most popular molecular dynamics engines.""" - # FIXME: Add a proper url for your package's homepage here. + # PLUMED homepage. The source is available on github. homepage = "http://www.plumed.org/home" url = "https://github.com/plumed/plumed2" version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3') - # Variants + # Variants. PLUMED by default builds a number of optional modules. + # The ones listed here are not built by default for various reasons, + # such as stability, lack of testing, or lack of demand. variant('crystallization', default=False, description='Build support for optional crystallization module.') variant('imd', default=False, @@ -46,15 +48,14 @@ class Plumed(Package): variant('mpi', default=False, description='Enable MPI support.') - # Dependencies + # Dependencies. LAPACK and BLAS are recommended but not essential. depends_on("mpi", when="+mpi") depends_on("netlib-lapack") depends_on("openblas") def install(self, spec, prefix): - configure("--prefix=" + prefix) -# "--enable-mpi", -# "-enable-modules=crystallization") + # Prefix is the only compulsory argument. + config_args = ["--prefix=" + prefix] # Construct list of optional modules module_opts=[] @@ -64,19 +65,28 @@ class Plumed(Package): '+manyrestraints' if '+manyrestraints' in spec else '-manyrestraints' ]) - # Add optional arguments based on specs and variants + # If we have specified any optional modules then add the argument ro + # enable or disable them. + if module_opts: + config_args.extend(["--enable-modules=%s" % "".join(module_opts)]) + + # If using MPI then ensure the correct compiler wrapper is used. + if '+mpi' in spec: + config_args.extend([ + "--enable-mpi", + "CC=%s" % self.spec['mpi'].mpicc, + "CXX=%s" % self.spec['mpi'].mpicxx, + "FC=%s" % self.spec['mpi'].mpifc, + "F77=%s" % self.spec['mpi'].mpif77 + ]) + + # Add remaining variant flags. # config_args.extend([ - # Modules -# "--enable-modules=%s" % "".join(module_opts) if module_opts is not None, -# "--enable-mpi" if '+mpi' in spec +# "--enable-mpi" if '+mpi' in spec else "--disable-mpi" # ]) - if modules_opts: - config_args.extend(["--enable-modules=%s" % "".join(module_opts)]) - - config_args.extend([ - "--enable-mpi" if '+mpi' in spec else "--disable-mpi" - ]) + # Configure + configure(*config_args) make() make("install") -- cgit v1.2.3-70-g09d2 From 3445a781ebb8205a44e629568f660e9a5d1d0309 Mon Sep 17 00:00:00 2001 From: Stephen Herbein Date: Mon, 15 Aug 2016 16:30:00 -0700 Subject: py-cffi: set LDSHARED env so that rpath is set py-cffi's .so was being built without the rpath being set. distutils looks at the LDSHARED for which compiler to use to build the final .so. Since it was not set, distutils fell back to the system provided compiler. Setting it forces the shared library to be compiled with the spack compiler (meaning that the rpath is set correctly). --- var/spack/repos/builtin/packages/py-cffi/package.py | 10 ++++++++++ 1 file changed, 10 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-cffi/package.py b/var/spack/repos/builtin/packages/py-cffi/package.py index 3c1044783f..7c08e51de8 100644 --- a/var/spack/repos/builtin/packages/py-cffi/package.py +++ b/var/spack/repos/builtin/packages/py-cffi/package.py @@ -22,6 +22,8 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## +import os + from spack import * @@ -39,4 +41,12 @@ class PyCffi(Package): depends_on('libffi') def install(self, spec, prefix): + # This sets the compiler (and flags) that distutils will use + # to create the final shared library. It will use the + # compiler specified by the environment variable 'CC' for all + # other compilation. We are setting the 'LDSHARED" to the + # spack compiler wrapper plus a few extra flags necessary for + # building the shared library. + os.environ['LDSHARED'] = "{0} -shared -pthread".format(spack_cc) + python('setup.py', 'install', '--prefix=%s' % prefix) -- cgit v1.2.3-70-g09d2 From 13f636ec6879c992b3a73e0e4f8d6843b1de3397 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Fri, 19 Aug 2016 15:00:21 +0100 Subject: Added required arguments to get plumed to build with intelmpi --- var/spack/repos/builtin/packages/plumed/package.py | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index b1e74c5827..95f32fc42c 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -60,12 +60,14 @@ class Plumed(Package): # Construct list of optional modules module_opts=[] module_opts.extend([ - '+crystallization' if '+crystallization' in spec else '-crystallization', + '+crystallization' if ( + '+crystallization' in spec) else '-crystallization', '+imd' if '+imd' in spec else '-imd', - '+manyrestraints' if '+manyrestraints' in spec else '-manyrestraints' + '+manyrestraints' if ( + '+manyrestraints' in spec) else '-manyrestraints' ]) - # If we have specified any optional modules then add the argument ro + # If we have specified any optional modules then add the argument to # enable or disable them. if module_opts: config_args.extend(["--enable-modules=%s" % "".join(module_opts)]) @@ -80,10 +82,13 @@ class Plumed(Package): "F77=%s" % self.spec['mpi'].mpif77 ]) - # Add remaining variant flags. -# config_args.extend([ -# "--enable-mpi" if '+mpi' in spec else "--disable-mpi" -# ]) + # If the MPI dependency is provided by the intelmpi package then + # the following additional argument is required to allow it to + # build. + if spec.satisfies('^intelmpi'): + config_args.extend([ + "STATIC_LIBS=-mt_mpi" + ]) # Configure configure(*config_args) -- cgit v1.2.3-70-g09d2 From 90e5ccd98c8cc5ecbd57c95b22905f6a7060ebf4 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Fri, 19 Aug 2016 15:01:46 +0100 Subject: Cleaned up commented out code in intelmpi package --- var/spack/repos/builtin/packages/intelmpi/package.py | 6 ------ 1 file changed, 6 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/intelmpi/package.py b/var/spack/repos/builtin/packages/intelmpi/package.py index 5a9cdcdbf1..5a0382a392 100644 --- a/var/spack/repos/builtin/packages/intelmpi/package.py +++ b/var/spack/repos/builtin/packages/intelmpi/package.py @@ -49,9 +49,3 @@ class Intelmpi(Package): self.spec.mpicxx = join_path(self.prefix.bin, 'mpicxx') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') -# self.spec.cxxflags = '-DMPICH_IGNORE_CXX_SEEK' - -# def install(self, spec, prefix): -# configure("--prefix=%s" % prefix) -# make() -# make("install") -- cgit v1.2.3-70-g09d2 From 466da3afcc72170d659feeb70d6daad7029e6fe8 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Fri, 19 Aug 2016 11:52:40 -0400 Subject: Remove commented-out outdated commit id --- var/spack/repos/builtin/packages/hdf5-blosc/package.py | 1 - 1 file changed, 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/hdf5-blosc/package.py b/var/spack/repos/builtin/packages/hdf5-blosc/package.py index c31f8cfe93..0ca16b2bd5 100644 --- a/var/spack/repos/builtin/packages/hdf5-blosc/package.py +++ b/var/spack/repos/builtin/packages/hdf5-blosc/package.py @@ -51,7 +51,6 @@ class Hdf5Blosc(Package): homepage = "https://github.com/Blosc/hdf5-blosc" url = "https://github.com/Blosc/hdf5-blosc/archive/master.zip" - # version('master', '02c04acbf4bec66ec8a35bf157d1c9de') version('master', branch='master') depends_on("c-blosc") -- cgit v1.2.3-70-g09d2 From d4e369951061717972a5e3d85d3ed2d0155a24d1 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 19 Aug 2016 13:44:00 -0500 Subject: Add all Sphinx dependencies --- .../repos/builtin/packages/py-alabaster/package.py | 43 +++++++++++++++++++++ .../repos/builtin/packages/py-babel/package.py | 45 ++++++++++++++++++++++ .../repos/builtin/packages/py-docutils/package.py | 2 +- .../repos/builtin/packages/py-imagesize/package.py | 43 +++++++++++++++++++++ .../repos/builtin/packages/py-jinja2/package.py | 31 ++++++++------- .../builtin/packages/py-markupsafe/package.py | 32 ++++++++------- .../repos/builtin/packages/py-pygments/package.py | 5 ++- .../repos/builtin/packages/py-pytz/package.py | 7 +++- .../builtin/packages/py-setuptools/package.py | 4 +- var/spack/repos/builtin/packages/py-six/package.py | 6 ++- .../builtin/packages/py-snowballstemmer/package.py | 40 +++++++++++++++++++ .../packages/py-sphinx-rtd-theme/package.py | 42 ++++++++++++++++++++ .../repos/builtin/packages/py-sphinx/package.py | 15 +++++++- 13 files changed, 275 insertions(+), 40 deletions(-) create mode 100644 var/spack/repos/builtin/packages/py-alabaster/package.py create mode 100644 var/spack/repos/builtin/packages/py-babel/package.py create mode 100644 var/spack/repos/builtin/packages/py-imagesize/package.py create mode 100644 var/spack/repos/builtin/packages/py-snowballstemmer/package.py create mode 100644 var/spack/repos/builtin/packages/py-sphinx-rtd-theme/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-alabaster/package.py b/var/spack/repos/builtin/packages/py-alabaster/package.py new file mode 100644 index 0000000000..24cb5dce22 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-alabaster/package.py @@ -0,0 +1,43 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyAlabaster(Package): + """Alabaster is a visually (c)lean, responsive, configurable theme + for the Sphinx documentation system.""" + + homepage = "https://pypi.python.org/pypi/alabaster" + url = "https://pypi.python.org/packages/source/a/alabaster/alabaster-0.7.9.tar.gz" + + version('0.7.9', 'b29646a8bbe7aa52830375b7d17b5d7a', + url="https://pypi.python.org/packages/71/c3/70da7d8ac18a4f4c502887bd2549e05745fa403e2cd9d06a8a9910a762bc/alabaster-0.7.9.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-babel/package.py b/var/spack/repos/builtin/packages/py-babel/package.py new file mode 100644 index 0000000000..a656fa7347 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-babel/package.py @@ -0,0 +1,45 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyBabel(Package): + """Babel is an integrated collection of utilities that assist in + internationalizing and localizing Python applications, with an + emphasis on web-based applications.""" + + homepage = "http://babel.pocoo.org/en/latest/" + url = "https://pypi.python.org/packages/source/b/babel/babel-2.3.4.tar.gz" + + version('2.3.4', 'afa20bc55b0e991833030129ad498f35', + url="https://pypi.python.org/packages/6e/96/ba2a2462ed25ca0e651fb7b66e7080f5315f91425a07ea5b34d7c870c114/Babel-2.3.4.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + depends_on('py-pytz', type=nolink) + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-docutils/package.py b/var/spack/repos/builtin/packages/py-docutils/package.py index 3a938d918b..114131df90 100644 --- a/var/spack/repos/builtin/packages/py-docutils/package.py +++ b/var/spack/repos/builtin/packages/py-docutils/package.py @@ -40,4 +40,4 @@ class PyDocutils(Package): extends('python') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix={0}'.format(prefix)) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-imagesize/package.py b/var/spack/repos/builtin/packages/py-imagesize/package.py new file mode 100644 index 0000000000..941e64610e --- /dev/null +++ b/var/spack/repos/builtin/packages/py-imagesize/package.py @@ -0,0 +1,43 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyImagesize(Package): + """Parses image file headers and returns image size. Supports PNG, JPEG, + JPEG2000, and GIF image file formats.""" + + homepage = "https://pypi.python.org/pypi/imagesize" + url = "https://pypi.python.org/packages/source/i/imagesize/imagesize-0.7.1.tar.gz" + + version('0.7.1', '976148283286a6ba5f69b0f81aef8052', + url="https://pypi.python.org/packages/53/72/6c6f1e787d9cab2cc733cf042f125abec07209a58308831c9f292504e826/imagesize-0.7.1.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-jinja2/package.py b/var/spack/repos/builtin/packages/py-jinja2/package.py index 943edf521a..8ef4f568c5 100644 --- a/var/spack/repos/builtin/packages/py-jinja2/package.py +++ b/var/spack/repos/builtin/packages/py-jinja2/package.py @@ -22,29 +22,28 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -from spack import depends_on, extends, version, nolink -from spack import Package +from spack import * class PyJinja2(Package): - """ - Jinja2 is a template engine written in pure Python. It provides + """Jinja2 is a template engine written in pure Python. It provides a Django inspired non-XML syntax but supports inline expressions - and an optional sandboxed environment. - """ + and an optional sandboxed environment.""" homepage = "http://jinja.pocoo.org/" - url = "https://github.com/pallets/jinja/archive/2.8.tar.gz" + url = "https://pypi.python.org/packages/source/J/Jinja2/Jinja2-2.8.tar.gz" - version('2.8', '4114200650d7630594e3bc70af23f59e') - version('2.7.3', '55b87bdc8e585b8b5b86734eefce2621') - version('2.7.2', '8e8f226809ae6363009b9296e30adf30') - version('2.7.1', '69b6675553c81b1087f95cae7f2179bb') - version('2.7', 'ec70433f325051dcedacbb2465028a35') + version('2.8', 'edb51693fe22c53cee5403775c71a99e') + version('2.7.3', 'b9dffd2f3b43d673802fe857c8445b1a') + version('2.7.2', 'df1581455564e97010e38bc792012aa5') + version('2.7.1', '282aed153e69f970d6e76f78ed9d027a') + version('2.7', 'c2fb12cbbb523c57d3d15bfe4dc0e8fe') - extends("python") - depends_on("py-setuptools", type='build') - depends_on("py-markupsafe", type=nolink) + extends('python') + + depends_on('py-setuptools', type='build') + depends_on('py-markupsafe', type=nolink) + depends_on('py-babel@0.8:', type=nolink) # optional, required for i18n def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-markupsafe/package.py b/var/spack/repos/builtin/packages/py-markupsafe/package.py index 0a039d1d47..5ba5bfb997 100644 --- a/var/spack/repos/builtin/packages/py-markupsafe/package.py +++ b/var/spack/repos/builtin/packages/py-markupsafe/package.py @@ -22,29 +22,27 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -from spack import depends_on, extends, version -from spack import Package +from spack import * class PyMarkupsafe(Package): - """ - MarkupSafe is a library for Python that implements a unicode - string that is aware of HTML escaping rules and can be used - to implement automatic string escaping. It is used by Jinja 2, - the Mako templating engine, the Pylons web framework and many more. - """ + """MarkupSafe is a library for Python that implements a unicode + string that is aware of HTML escaping rules and can be used to + implement automatic string escaping. It is used by Jinja 2, the + Mako templating engine, the Pylons web framework and many more.""" homepage = "http://www.pocoo.org/projects/markupsafe/" - url = "https://github.com/pallets/markupsafe/archive/0.23.tar.gz" + url = "https://pypi.python.org/packages/source/M/MarkupSafe/MarkupSafe-0.23.tar.gz" - version('0.23', '1a0dadc95169832367c9dcf142155cde') - version('0.22', '7a2ac7427b58def567628d06dc328396') - version('0.21', 'aebcd93ee05269773c8b80bb6c86fc2f') - version('0.20', '0c1fef97c8fd6a986d708f08d7f84a02') - version('0.19', '64b05361adb92c11839fc470e308c593') + version('0.23', 'f5ab3deee4c37cd6a922fb81e730da6e') + version('0.22', 'cb3ec29fd5361add24cfd0c6e2953b3e') + version('0.21', 'fde838d9337fa51744283f46a1db2e74') + version('0.20', '7da066d9cb191a70aa85d0a3d43565d1') + version('0.19', 'ccb3f746c807c5500850987006854a6d') - extends("python") - depends_on("py-setuptools", type='build') + extends('python') + + depends_on('py-setuptools', type='build') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-pygments/package.py b/var/spack/repos/builtin/packages/py-pygments/package.py index 2d22bd9f03..c61b080e14 100644 --- a/var/spack/repos/builtin/packages/py-pygments/package.py +++ b/var/spack/repos/builtin/packages/py-pygments/package.py @@ -27,14 +27,17 @@ from spack import * class PyPygments(Package): """Pygments is a syntax highlighting package written in Python.""" + homepage = "https://pypi.python.org/pypi/pygments" url = "https://pypi.python.org/packages/source/P/Pygments/Pygments-2.0.1.tar.gz" + version('2.1.3', 'ed3fba2467c8afcda4d317e4ef2c6150') version('2.0.1', 'e0daf4c14a4fe5b630da765904de4d6c') version('2.0.2', '238587a1370d62405edabd0794b3ec4a') extends('python') + depends_on('py-setuptools', type='build') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-pytz/package.py b/var/spack/repos/builtin/packages/py-pytz/package.py index 96f686d591..486b86a467 100644 --- a/var/spack/repos/builtin/packages/py-pytz/package.py +++ b/var/spack/repos/builtin/packages/py-pytz/package.py @@ -27,14 +27,19 @@ from spack import * class PyPytz(Package): """World timezone definitions, modern and historical.""" + homepage = "https://pypi.python.org/pypi/pytz" url = "https://pypi.python.org/packages/source/p/pytz/pytz-2014.10.tar.gz" + version('2016.6.1', 'b6c28a3b968bc1d8badfb61b93874e03', + url="https://pypi.python.org/packages/5d/8e/6635d8f3f9f48c03bb925fab543383089858271f9cfd1216b83247e8df94/pytz-2016.6.1.tar.gz") version('2014.10', 'eb1cb941a20c5b751352c52486aa1dd7') version('2015.4', '417a47b1c432d90333e42084a605d3d8') version('2016.3', 'abae92c3301b27bd8a9f56b14f52cb29') extends('python') + depends_on('py-setuptools', type='build') + def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-setuptools/package.py b/var/spack/repos/builtin/packages/py-setuptools/package.py index 08d5e5d552..d696fdf776 100644 --- a/var/spack/repos/builtin/packages/py-setuptools/package.py +++ b/var/spack/repos/builtin/packages/py-setuptools/package.py @@ -32,6 +32,8 @@ class PySetuptools(Package): homepage = "https://pypi.python.org/pypi/setuptools" url = "https://pypi.python.org/packages/source/s/setuptools/setuptools-11.3.tar.gz" + version('25.2.0', 'a0dbb65889c46214c691f6c516cf959c', + url="https://pypi.python.org/packages/9f/32/81c324675725d78e7f6da777483a3453611a427db0145dfb878940469692/setuptools-25.2.0.tar.gz") version('20.7.0', '5d12b39bf3e75e80fdce54e44b255615') version('20.6.7', '45d6110f3ec14924e44c33411db64fe6') version('20.5', 'fadc1e1123ddbe31006e5e43e927362b') @@ -43,4 +45,4 @@ class PySetuptools(Package): extends('python') def install(self, spec, prefix): - setup_py('install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-six/package.py b/var/spack/repos/builtin/packages/py-six/package.py index da0c7aa003..e7b7177586 100644 --- a/var/spack/repos/builtin/packages/py-six/package.py +++ b/var/spack/repos/builtin/packages/py-six/package.py @@ -27,14 +27,16 @@ from spack import * class PySix(Package): """Python 2 and 3 compatibility utilities.""" + homepage = "https://pypi.python.org/pypi/six" url = "https://pypi.python.org/packages/source/s/six/six-1.9.0.tar.gz" - version('1.9.0', '476881ef4012262dfc8adc645ee786c4') version('1.10.0', '34eed507548117b2ab523ab14b2f8b55') + version('1.9.0', '476881ef4012262dfc8adc645ee786c4') extends('python') + depends_on('py-setuptools', type='build') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-snowballstemmer/package.py b/var/spack/repos/builtin/packages/py-snowballstemmer/package.py new file mode 100644 index 0000000000..44c0548932 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-snowballstemmer/package.py @@ -0,0 +1,40 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PySnowballstemmer(Package): + """This package provides 16 stemmer algorithms (15 + Poerter + English stemmer) generated from Snowball algorithms.""" + + homepage = "https://pypi.python.org/pypi/snowballstemmer" + url = "https://pypi.python.org/packages/source/s/snowballstemmer/snowballstemmer-1.2.1.tar.gz" + + version('1.2.1', '643b019667a708a922172e33a99bf2fa') + + extends('python') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-sphinx-rtd-theme/package.py b/var/spack/repos/builtin/packages/py-sphinx-rtd-theme/package.py new file mode 100644 index 0000000000..9c57628e2c --- /dev/null +++ b/var/spack/repos/builtin/packages/py-sphinx-rtd-theme/package.py @@ -0,0 +1,42 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PySphinxRtdTheme(Package): + """ReadTheDocs.org theme for Sphinx.""" + + homepage = "https://pypi.python.org/pypi/sphinx_rtd_theme" + url = "https://pypi.python.org/packages/source/s/sphinx_rtd_theme/sphinx_rtd_theme-0.1.10a0.tar.gz" + + version('0.1.10a0', '83bd95cae55aa8b773a8cc3a41094282', + url="https://pypi.python.org/packages/da/6b/1b75f13d8aa3333f19c6cdf1f0bc9f52ea739cae464fbee050307c121857/sphinx_rtd_theme-0.1.10a0.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-sphinx/package.py b/var/spack/repos/builtin/packages/py-sphinx/package.py index 2295a6a0c3..6e0280999a 100644 --- a/var/spack/repos/builtin/packages/py-sphinx/package.py +++ b/var/spack/repos/builtin/packages/py-sphinx/package.py @@ -30,9 +30,22 @@ class PySphinx(Package): homepage = "http://sphinx-doc.org" url = "https://pypi.python.org/packages/source/S/Sphinx/Sphinx-1.3.1.tar.gz" + version('1.4.5', '5c2cd2dac45dfa6123d067e32a89e89a', + url='https://pypi.python.org/packages/8b/78/eeea2b837f911cdc301f5f05163f9729a2381cadd03ccf35b25afe816c90/Sphinx-1.4.5.tar.gz') version('1.3.1', '8786a194acf9673464c5455b11fd4332') extends('python') + depends_on('py-setuptools', type='build') + depends_on('py-six@1.4:', type=nolink) + depends_on('py-jinja2@2.3:', type=nolink) + depends_on('py-pygments@2.0:', type=nolink) + depends_on('py-docutils@0.11:', type=nolink) + depends_on('py-snowballstemmer@1.1:', type=nolink) + depends_on('py-babel@1.3:', type=nolink) # not 2.0 + depends_on('py-alabaster@0.7:', type=nolink) + depends_on('py-imagesize', when='@1.4:', type=nolink) + depends_on('py-sphinx-rtd-theme@0.1:', type=nolink) # optional as of 1.4 + def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) -- cgit v1.2.3-70-g09d2 From c1af0d3806a336944ab21a2931edd04bd6cf9584 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 19 Aug 2016 13:54:22 -0500 Subject: Fix binary conflicts during sphinx activation --- var/spack/repos/builtin/packages/py-sphinx/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-sphinx/package.py b/var/spack/repos/builtin/packages/py-sphinx/package.py index 6e0280999a..5dcb31cef8 100644 --- a/var/spack/repos/builtin/packages/py-sphinx/package.py +++ b/var/spack/repos/builtin/packages/py-sphinx/package.py @@ -34,7 +34,7 @@ class PySphinx(Package): url='https://pypi.python.org/packages/8b/78/eeea2b837f911cdc301f5f05163f9729a2381cadd03ccf35b25afe816c90/Sphinx-1.4.5.tar.gz') version('1.3.1', '8786a194acf9673464c5455b11fd4332') - extends('python') + extends('python', ignore='bin/(pybabel|pygmentize)') depends_on('py-setuptools', type='build') depends_on('py-six@1.4:', type=nolink) -- cgit v1.2.3-70-g09d2 From d7873b5319a3d28aaa7b7c12b8a39453052477ad Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 19 Aug 2016 14:00:50 -0500 Subject: Swap lowercase for uppercase in URL --- var/spack/repos/builtin/packages/py-babel/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-babel/package.py b/var/spack/repos/builtin/packages/py-babel/package.py index a656fa7347..8beb216fd3 100644 --- a/var/spack/repos/builtin/packages/py-babel/package.py +++ b/var/spack/repos/builtin/packages/py-babel/package.py @@ -31,7 +31,7 @@ class PyBabel(Package): emphasis on web-based applications.""" homepage = "http://babel.pocoo.org/en/latest/" - url = "https://pypi.python.org/packages/source/b/babel/babel-2.3.4.tar.gz" + url = "https://pypi.python.org/packages/source/B/Babel/Babel-2.3.4.tar.gz" version('2.3.4', 'afa20bc55b0e991833030129ad498f35', url="https://pypi.python.org/packages/6e/96/ba2a2462ed25ca0e651fb7b66e7080f5315f91425a07ea5b34d7c870c114/Babel-2.3.4.tar.gz") -- cgit v1.2.3-70-g09d2 From 835b8f246e40215020c0e794ed1217c224ef0b1c Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 19 Aug 2016 14:20:31 -0500 Subject: py-sphinx requires py-setuptools during runtime --- var/spack/repos/builtin/packages/py-sphinx/package.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-sphinx/package.py b/var/spack/repos/builtin/packages/py-sphinx/package.py index 5dcb31cef8..923962a2dc 100644 --- a/var/spack/repos/builtin/packages/py-sphinx/package.py +++ b/var/spack/repos/builtin/packages/py-sphinx/package.py @@ -36,7 +36,10 @@ class PySphinx(Package): extends('python', ignore='bin/(pybabel|pygmentize)') - depends_on('py-setuptools', type='build') + # Most Python packages only require py-setuptools as a build dependency. + # However, py-sphinx requires py-setuptools during runtime as well. + depends_on('py-setuptools', type=nolink) + depends_on('py-six@1.4:', type=nolink) depends_on('py-jinja2@2.3:', type=nolink) depends_on('py-pygments@2.0:', type=nolink) -- cgit v1.2.3-70-g09d2 From a177b9be8a2dca5aefce904df652ec26d7e0dcba Mon Sep 17 00:00:00 2001 From: "Gregory L. Lee" Date: Mon, 15 Aug 2016 15:18:27 -0700 Subject: updated stat 3.0.0b url --- var/spack/repos/builtin/packages/stat/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/stat/package.py b/var/spack/repos/builtin/packages/stat/package.py index 20c6ee984f..8c4663c524 100644 --- a/var/spack/repos/builtin/packages/stat/package.py +++ b/var/spack/repos/builtin/packages/stat/package.py @@ -34,8 +34,8 @@ class Stat(Package): version('2.2.0', '26bd69dd57a15afdd5d0ebdb0b7fb6fc') version('2.1.0', 'ece26beaf057aa9134d62adcdda1ba91') version('2.0.0', 'c7494210b0ba26b577171b92838e1a9b') - version('3.0.0b', '653f961192e84f4611cabbe31c4dcd89', - url='https://github.com/LLNL/STAT/files/410276/STAT-3.0.0b.tar.gz') + version('3.0.0b', '8851912ba40e31cf7be6dde3be8e702c', + url='https://github.com/LLNL/STAT/files/427762/STAT-3.0.0b.tar.gz') # TODO: dysect requires Dyninst patch for version 3.0.0b variant('dysect', default=False, description="enable DySectAPI") -- cgit v1.2.3-70-g09d2 From f0f2c6c48673a9c65a1b0990e88b379d7f9678d2 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 19 Aug 2016 17:05:14 -0500 Subject: Add latest version of fftw --- var/spack/repos/builtin/packages/fftw/package.py | 30 ++++++++++++---------- .../repos/builtin/packages/gromacs/package.py | 3 +-- 2 files changed, 17 insertions(+), 16 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/fftw/package.py b/var/spack/repos/builtin/packages/fftw/package.py index 570cd1bbdd..da3e8f7328 100644 --- a/var/spack/repos/builtin/packages/fftw/package.py +++ b/var/spack/repos/builtin/packages/fftw/package.py @@ -22,8 +22,6 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - - from spack import * @@ -33,22 +31,19 @@ class Fftw(Package): size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST). We believe that FFTW, which is free software, should become the FFT - library of choice for most applications. + library of choice for most applications.""" - """ homepage = "http://www.fftw.org" url = "http://www.fftw.org/fftw-3.3.4.tar.gz" + version('3.3.5', '6cc08a3b9c7ee06fdd5b9eb02e06f569') version('3.3.4', '2edab8c06b24feeb3b82bbb3ebf3e7b3') - variant( - 'float', default=True, + variant('float', default=True, description='Produces a single precision version of the library') - variant( - 'long_double', default=True, + variant('long_double', default=True, description='Produces a long double precision version of the library') - variant( - 'quad', default=False, + variant('quad', default=False, description='Produces a quad precision version of the library ' '(works only with GCC and libquadmath)') variant('openmp', default=False, description="Enable OpenMP support.") @@ -60,10 +55,13 @@ class Fftw(Package): # targets are supported def install(self, spec, prefix): - options = ['--prefix=%s' % prefix, - '--enable-shared', - '--enable-threads'] - # Add support for OpenMP + options = [ + '--prefix={0}'.format(prefix), + '--enable-shared', + '--enable-threads' + ] + + # Add support for OpenMP if '+openmp' in spec: # Note: Apple's Clang does not support OpenMP. if spec.satisfies('%clang'): @@ -78,17 +76,21 @@ class Fftw(Package): configure(*options) make() + make("check") make("install") if '+float' in spec: configure('--enable-float', *options) make() + make("check") make("install") if '+long_double' in spec: configure('--enable-long-double', *options) make() + make("check") make("install") if '+quad' in spec: configure('--enable-quad-precision', *options) make() + make("check") make("install") diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index d39c9738ef..8611dc2026 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -22,7 +22,6 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * @@ -57,7 +56,7 @@ class Gromacs(Package): depends_on('plumed+mpi', when='+plumed+mpi') depends_on('plumed~mpi', when='+plumed~mpi') depends_on('fftw') - depends_on('cmake', type='build') + depends_on('cmake@2.8.8:', type='build') # TODO : add GPU support -- cgit v1.2.3-70-g09d2 From d5903e461204ae284aca133ca810e12b47f53089 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 19 Aug 2016 17:06:34 -0500 Subject: Flake8 --- var/spack/repos/builtin/packages/fftw/package.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/fftw/package.py b/var/spack/repos/builtin/packages/fftw/package.py index da3e8f7328..37d272e9c9 100644 --- a/var/spack/repos/builtin/packages/fftw/package.py +++ b/var/spack/repos/builtin/packages/fftw/package.py @@ -39,11 +39,14 @@ class Fftw(Package): version('3.3.5', '6cc08a3b9c7ee06fdd5b9eb02e06f569') version('3.3.4', '2edab8c06b24feeb3b82bbb3ebf3e7b3') - variant('float', default=True, + variant( + 'float', default=True, description='Produces a single precision version of the library') - variant('long_double', default=True, + variant( + 'long_double', default=True, description='Produces a long double precision version of the library') - variant('quad', default=False, + variant( + 'quad', default=False, description='Produces a quad precision version of the library ' '(works only with GCC and libquadmath)') variant('openmp', default=False, description="Enable OpenMP support.") -- cgit v1.2.3-70-g09d2 From 78685addbba5711f9b9af54f094b688f3f10a38a Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 21 Aug 2016 14:39:29 -0400 Subject: hdf5-blosc: Correct download url --- var/spack/repos/builtin/packages/hdf5-blosc/package.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/hdf5-blosc/package.py b/var/spack/repos/builtin/packages/hdf5-blosc/package.py index 0ca16b2bd5..088c1e9d9b 100644 --- a/var/spack/repos/builtin/packages/hdf5-blosc/package.py +++ b/var/spack/repos/builtin/packages/hdf5-blosc/package.py @@ -49,9 +49,10 @@ def _install_shlib(name, src, dst): class Hdf5Blosc(Package): """Blosc filter for HDF5""" homepage = "https://github.com/Blosc/hdf5-blosc" - url = "https://github.com/Blosc/hdf5-blosc/archive/master.zip" + url = "https://github.com/Blosc/hdf5-blosc" - version('master', branch='master') + version('master', git='https://github.com/Blosc/hdf5-blosc', + branch='master') depends_on("c-blosc") depends_on("hdf5") -- cgit v1.2.3-70-g09d2 From 0c8462723b955fe4b650fb7331a8df3769284a57 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Mon, 22 Aug 2016 11:24:03 +0100 Subject: Found upstream plumed package and modified this one to match --- var/spack/repos/builtin/packages/plumed/package.py | 125 +++++++++++++++------ 1 file changed, 89 insertions(+), 36 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index 95f32fc42c..c261e90fd8 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -22,17 +22,26 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## +import subprocess + from spack import * class Plumed(Package): """PLUMED is an open source library for free energy calculations in - molecular systems which works together with some of the most popular - molecular dynamics engines.""" + molecular systems which works together with some of the most popular + molecular dynamics engines. + + Free energy calculations can be performed as a function of many order + parameters with a particular focus on biological problems, using state + of the art methods such as metadynamics, umbrella sampling and + Jarzynski-equation based steered MD. - # PLUMED homepage. The source is available on github. - homepage = "http://www.plumed.org/home" - url = "https://github.com/plumed/plumed2" + The software, written in C++, can be easily interfaced with both fortran + and C/C++ codes. + """ + homepage = 'http://www.plumed.org/' + url = 'https://github.com/plumed/plumed2' version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3') @@ -45,17 +54,80 @@ class Plumed(Package): description='Build support for optional imd module.') variant('manyrestraints', default=False, description='Build support for optional manyrestraints module.') - variant('mpi', default=False, - description='Enable MPI support.') + variant('shared', default=True, description='Builds shared libraries') + variant('mpi', default=True, description='Activates MPI support') + variant('gsl', default=True, description='Activates GSL support') + + # Dependencies. LAPACK and BLAS are recommended but not essentia + depends_on('zlib') + depends_on('blas') + depends_on('lapack') + + depends_on('mpi', when='+mpi') + depends_on('gsl', when='+gsl') - # Dependencies. LAPACK and BLAS are recommended but not essential. - depends_on("mpi", when="+mpi") - depends_on("netlib-lapack") - depends_on("openblas") + # Dictionary mapping PLUMED versions to the patches it provides + # interactively + plumed_patches = { + '2.2.3': { + 'amber-14': '1', + 'gromacs-4.5.7': '2', + 'gromacs-4.6.7': '3', + 'gromacs-5.0.7': '4', + 'gromacs-5.1.2': '5', + 'lammps-6Apr13': '6', + 'namd-2.8': '7', + 'namd-2.9': '8', + 'espresso-5.0.2': '9' + } + } + + def apply_patch(self, other): + plumed = subprocess.Popen( + [join_path(self.spec.prefix.bin, 'plumed'), 'patch', '-p'], + stdin=subprocess.PIPE + ) + opts = Plumed.plumed_patches[str(self.version)] + search = '{0.name}-{0.version}'.format(other) + choice = opts[search] + '\n' + plumed.stdin.write(choice) + plumed.wait() + + def setup_dependent_package(self, module, ext_spec): + # Make plumed visible from dependent packages + module.plumed = Executable(join_path(self.spec.prefix.bin, 'plumed')) def install(self, spec, prefix): - # Prefix is the only compulsory argument. - config_args = ["--prefix=" + prefix] + # From plumed docs : + # Also consider that this is different with respect to what some other + # configure script does in that variables such as MPICXX are + # completely ignored here. In case you work on a machine where CXX is + # set to a serial compiler and MPICXX to a MPI compiler, to compile + # with MPI you should use: + # + # > ./configure CXX="$MPICXX" + configure_opts = ["--prefix=" + prefix] + + # If using MPI then ensure the correct compiler wrapper is used. + if '+mpi' in spec: + configure_opts.extend([ + '--enable-mpi', + 'CXX={0}'.format(spec['mpi'].mpicxx) + ]) + + # If the MPI dependency is provided by the intelmpi package then + # the following additional argument is required to allow it to + # build. + if spec.satisfies('^intelmpi'): + configure_opts.extend([ + 'STATIC_LIBS=-mt_mpi' + ]) + + # Additional arguments + configure_opts.extend([ + '--enable-shared={0}'.format('yes' if '+shared' in spec else 'no'), + '--enable-gsl={0}'.format('yes' if '+gsl' in spec else 'no') + ]) # Construct list of optional modules module_opts=[] @@ -70,28 +142,9 @@ class Plumed(Package): # If we have specified any optional modules then add the argument to # enable or disable them. if module_opts: - config_args.extend(["--enable-modules=%s" % "".join(module_opts)]) - - # If using MPI then ensure the correct compiler wrapper is used. - if '+mpi' in spec: - config_args.extend([ - "--enable-mpi", - "CC=%s" % self.spec['mpi'].mpicc, - "CXX=%s" % self.spec['mpi'].mpicxx, - "FC=%s" % self.spec['mpi'].mpifc, - "F77=%s" % self.spec['mpi'].mpif77 - ]) - - # If the MPI dependency is provided by the intelmpi package then - # the following additional argument is required to allow it to - # build. - if spec.satisfies('^intelmpi'): - config_args.extend([ - "STATIC_LIBS=-mt_mpi" - ]) - - # Configure - configure(*config_args) + configure_opts.extend([ + '--enable-modules={0}'.format("".join(module_opts))]) + configure(*configure_opts) make() - make("install") + make('install') -- cgit v1.2.3-70-g09d2 From 5661afa315f6401b39c5ea354697d80170c6c8f7 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Mon, 22 Aug 2016 12:03:47 +0100 Subject: Passed flake8 tests --- var/spack/repos/builtin/packages/plumed/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index c261e90fd8..3d9e8222ba 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -121,7 +121,7 @@ class Plumed(Package): if spec.satisfies('^intelmpi'): configure_opts.extend([ 'STATIC_LIBS=-mt_mpi' - ]) + ]) # Additional arguments configure_opts.extend([ @@ -130,7 +130,7 @@ class Plumed(Package): ]) # Construct list of optional modules - module_opts=[] + module_opts = [] module_opts.extend([ '+crystallization' if ( '+crystallization' in spec) else '-crystallization', -- cgit v1.2.3-70-g09d2 From 226d4f04f3b931755124f6b56741cd89099a3fec Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Mon, 22 Aug 2016 12:09:50 +0100 Subject: Spelling tweaks and consistent quoting --- var/spack/repos/builtin/packages/plumed/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index 3d9e8222ba..8a0e631463 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -58,7 +58,7 @@ class Plumed(Package): variant('mpi', default=True, description='Activates MPI support') variant('gsl', default=True, description='Activates GSL support') - # Dependencies. LAPACK and BLAS are recommended but not essentia + # Dependencies. LAPACK and BLAS are recommended but not essential. depends_on('zlib') depends_on('blas') depends_on('lapack') @@ -106,7 +106,7 @@ class Plumed(Package): # with MPI you should use: # # > ./configure CXX="$MPICXX" - configure_opts = ["--prefix=" + prefix] + configure_opts = ['--prefix=' + prefix] # If using MPI then ensure the correct compiler wrapper is used. if '+mpi' in spec: -- cgit v1.2.3-70-g09d2 From 87d15212eb468348bf6de114a70e9d3ffbc85fe1 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Mon, 22 Aug 2016 12:30:17 +0100 Subject: Cleaned branch to only include plumed package --- etc/spack/packages.yaml | 8 ---- .../repos/builtin/packages/intelmpi/package.py | 51 ---------------------- 2 files changed, 59 deletions(-) delete mode 100644 etc/spack/packages.yaml delete mode 100644 var/spack/repos/builtin/packages/intelmpi/package.py (limited to 'var') diff --git a/etc/spack/packages.yaml b/etc/spack/packages.yaml deleted file mode 100644 index abdd888351..0000000000 --- a/etc/spack/packages.yaml +++ /dev/null @@ -1,8 +0,0 @@ -packages: - intelmpi: - paths: - intelmpi@4.1.0%gcc@4.4.7 arch=linux-x86_64: /software/compilers/intel/13.0/impi/4.1.0.024/intel64 - buildable: False -# all: -# providers: -# mpi: [intelmpi] diff --git a/var/spack/repos/builtin/packages/intelmpi/package.py b/var/spack/repos/builtin/packages/intelmpi/package.py deleted file mode 100644 index 5a0382a392..0000000000 --- a/var/spack/repos/builtin/packages/intelmpi/package.py +++ /dev/null @@ -1,51 +0,0 @@ -############################################################################## -# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. -# -# This file is part of Spack. -# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. -# LLNL-CODE-647188 -# -# For details, see https://github.com/llnl/spack -# Please also see the LICENSE file for our notice and the LGPL. -# -# This program is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License (as -# published by the Free Software Foundation) version 2.1, February 1999. -# -# This program is distributed in the hope that it will be useful, but -# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and -# conditions of the GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with this program; if not, write to the Free Software -# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -############################################################################## -from spack import * - -class Intelmpi(Package): - """Intel MPI""" - - homepage = "http://www.example.com" - url = "https://software.intel.com/en-us/intel-mpi-library" - - version('4.1.0') - - # Provides a virtual dependency 'mpi' - provides('mpi') - - def setup_dependent_environment(self, spack_env, run_env, dependent_spec): - spack_env.set('MPICC', join_path(self.prefix.bin, 'mpicc')) - spack_env.set('MPICXX', join_path(self.prefix.bin, 'mpicxx')) - spack_env.set('MPIF77', join_path(self.prefix.bin, 'mpif77')) - spack_env.set('MPIF90', join_path(self.prefix.bin, 'mpif90')) - # NOTE: Need to find a better way of setting this compiler argument - # which is only required when building packages with intelmpi. - spack_env.set('CXXFLAGS', '-DMPICH_IGNORE_CXX_SEEK') - - def setup_dependent_package(self, module, dep_spec): - self.spec.mpicc = join_path(self.prefix.bin, 'mpicc') - self.spec.mpicxx = join_path(self.prefix.bin, 'mpicxx') - self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') - self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') -- cgit v1.2.3-70-g09d2 From 65abd279cda184303922bb610f518009f2e6f6d0 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Mon, 22 Aug 2016 13:44:21 +0100 Subject: Renamed intelmpi as suggested --- var/spack/repos/builtin/packages/plumed/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index 8a0e631463..02d9852add 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -115,10 +115,10 @@ class Plumed(Package): 'CXX={0}'.format(spec['mpi'].mpicxx) ]) - # If the MPI dependency is provided by the intelmpi package then + # If the MPI dependency is provided by the intel-mpi package then # the following additional argument is required to allow it to # build. - if spec.satisfies('^intelmpi'): + if spec.satisfies('^intel-mpi'): configure_opts.extend([ 'STATIC_LIBS=-mt_mpi' ]) -- cgit v1.2.3-70-g09d2 From a44beee172ec0b666b6caa46e320acffe7430cc7 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Mon, 22 Aug 2016 17:25:19 +0200 Subject: nwchem: add new package --- var/spack/repos/builtin/packages/nwchem/package.py | 112 +++++++++++++++++++++ 1 file changed, 112 insertions(+) create mode 100644 var/spack/repos/builtin/packages/nwchem/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py new file mode 100644 index 0000000000..f77099f244 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -0,0 +1,112 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * +import sys + + +class Nwchem(Package): + """High-performance computational chemistry software""" + + homepage = "http://www.nwchem-sw.org" + url = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz" + + version('6.6', 'c581001c004ea5e5dfacb783385825e3', + url='http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz') + + depends_on('blas') + depends_on('lapack') + depends_on('mpi') + + depends_on('python@2.7:2.8', type='build') + + # TODO: + # depends_on('scalapack') + + def install(self, spec, prefix): + # see http://www.nwchem-sw.org/index.php/Compiling_NWChem + + args = [] + args.extend([ + 'NWCHEM_TOP=%s' % self.stage.source_path, + 'USE_MPI=y', + 'MPI_LOC=%s' % spec['mpi'].prefix, + 'USE_PYTHONCONFIG=y', + 'PYTHONVERSION=%s' % spec['python'].version.up_to(2), + 'BLASOPT=%s %s' % ( + to_link_flags(spec['lapack'].lapack_shared_lib), + to_link_flags(spec['blas'].blas_shared_lib)), + 'NWCHEM_MODULES=all', + 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max + ]) + + if sys.platform == 'darwin': + target = 'MACX64' + args.extend([ + 'CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS' + ]) + else: + target = 'LINUX64' + + args.extend(['NWCHEM_TARGET=%s' % target]) + + with working_dir('src'): + make('nwchem_config', *args) + make(*args) + + # need to install by hand. Follow Ubuntu: + # http://packages.ubuntu.com/trusty/all/nwchem-data/filelist + # http://packages.ubuntu.com/trusty/amd64/nwchem/filelist + share_path = join_path(prefix, 'share', 'nwchem') + mkdirp(prefix.bin) + + install_tree('data', share_path) + install_tree(join_path('basis', 'libraries'), + join_path(share_path, 'libraries')) + install_tree(join_path('nwpw', 'libraryps'), + join_path(share_path, 'libraryps')) + + b_path = join_path(self.stage.source_path, 'bin', + target, 'nwchem') + chmod = which('chmod') + chmod('+x', b_path) + install(b_path, prefix.bin) + + # Finally, make user's life easier by creating a .nwchemrc file + # to point to the required data files. + nwchemrc = """\ + nwchem_basis_library {data}/libraries/ + nwchem_nwpw_library {data}/libraryps/ + ffield amber + amber_1 {data}/amber_s/ + amber_2 {data}/amber_q/ + amber_3 {data}/amber_x/ + amber_4 {data}/amber_u/ + spce {data}/solvents/spce.rst + charmm_s {data}/charmm_s/ + charmm_x {data}/charmm_x/ +""".format(data=share_path) + with open(".nwchemrc", 'w') as f: + f.write(nwchemrc) + install(".nwchemrc", share_path) -- cgit v1.2.3-70-g09d2 From 7b49166f9bfbb65ae4e3a306b31333b73ff25bde Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Mon, 22 Aug 2016 20:26:54 -0400 Subject: Update gcc to @6.2.0 Also add some missing older version. Update download location to original GNU location. --- var/spack/repos/builtin/packages/gcc/package.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/gcc/package.py b/var/spack/repos/builtin/packages/gcc/package.py index 72a5cb22f8..915a0a1881 100644 --- a/var/spack/repos/builtin/packages/gcc/package.py +++ b/var/spack/repos/builtin/packages/gcc/package.py @@ -10,14 +10,17 @@ class Gcc(Package): Objective-C, Fortran, and Java.""" homepage = "https://gcc.gnu.org" - url = "http://open-source-box.org/gcc/gcc-4.9.2/gcc-4.9.2.tar.bz2" - list_url = 'http://open-source-box.org/gcc/' + url = "http://ftp.gnu.org/gnu/gcc/gcc-4.9.2/gcc-4.9.2.tar.bz2" + list_url = 'http://ftp.gnu.org/gnu/gcc/' list_depth = 2 + version('6.2.0', '9768625159663b300ae4de2f4745fcc4') version('6.1.0', '8fb6cb98b8459f5863328380fbf06bd1') version('5.4.0', '4c626ac2a83ef30dfb9260e6f59c2b30') version('5.3.0', 'c9616fd448f980259c31de613e575719') version('5.2.0', 'a51bcfeb3da7dd4c623e27207ed43467') + version('5.1.0', 'd5525b1127d07d215960e6051c5da35e') + version('4.9.4', '87c24a4090c1577ba817ec6882602491') version('4.9.3', '6f831b4d251872736e8e9cc09746f327') version('4.9.2', '4df8ee253b7f3863ad0b86359cd39c43') version('4.9.1', 'fddf71348546af523353bd43d34919c1') -- cgit v1.2.3-70-g09d2 From aca8576de4f92498ab15f2a8ca0b0409205520b4 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Mon, 22 Aug 2016 23:37:45 +0200 Subject: trilinos: switch to github url; fix missing py-numpy dependency --- .../repos/builtin/packages/trilinos/package.py | 29 +++++++++++++--------- 1 file changed, 17 insertions(+), 12 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/trilinos/package.py b/var/spack/repos/builtin/packages/trilinos/package.py index d39e45f054..6537b1c2cf 100644 --- a/var/spack/repos/builtin/packages/trilinos/package.py +++ b/var/spack/repos/builtin/packages/trilinos/package.py @@ -43,18 +43,22 @@ class Trilinos(Package): A unique design feature of Trilinos is its focus on packages. """ homepage = "https://trilinos.org/" - url = "http://trilinos.csbsju.edu/download/files/trilinos-12.2.1-Source.tar.gz" + base_url = "https://github.com/trilinos/Trilinos/archive" - version('12.6.4', 'db25056617c688f6f25092376a03200f') - version('12.6.3', '960f5f4d3f7c3da818e5a5fb4684559eff7e0c25f959ef576561b8a52f0e4d1e') - version('12.6.2', '0c076090508170ddee5efeed317745027f9418319720dc40a072e478775279f9') - version('12.6.1', 'adcf2d3aab74cdda98f88fee19cd1442604199b0515ee3da4d80cbe8f37d00e4') - version('12.4.2', '7c830f7f0f68b8ad324690603baf404e') - version('12.2.1', '6161926ea247863c690e927687f83be9') - version('12.0.1', 'bd99741d047471e127b8296b2ec08017') - version('11.14.3', '2f4f83f8333e4233c57d0f01c4b57426') - version('11.14.2', 'a43590cf896c677890d75bfe75bc6254') - version('11.14.1', '40febc57f76668be8b6a77b7607bb67f') + version('12.6.4', 'c2ea7b5aa0d10bcabdb9b9a6e3bac3ea') + version('12.6.3', '8de5cc00981a0ca0defea6199b2fe4c1') + version('12.6.2', 'dc7f9924872778798149ecadd81605a5') + version('12.6.1', '8aecea78546e7558f63ecc9a3b2949da') + version('12.4.2', '4c25a757d86bde3531090bd900a2cea8') + version('12.2.1', '85d011f7f99a776a9c6c2625e8cb721c') + version('12.0.1', 'bcb3fdefd14d05dd6aa65ba4c5b9aa0e') + version('11.14.3', 'dea62e57ebe51a886bee0b10a2176969') + version('11.14.2', 'e7c3cdbbfe3279a8a68838b873ad6d51') + version('11.14.1', 'b7760b142eef66c79ed13de7c9560f81') + + def url_for_version(self, version): + return '%s/trilinos-release-%s.tar.gz' % \ + (Trilinos.base_url, str(version).replace('.', '-')) variant('metis', default=True, description='Compile with METIS and ParMETIS') @@ -84,7 +88,6 @@ class Trilinos(Package): depends_on('boost', when='+boost') depends_on('matio') depends_on('glm') - depends_on('swig') depends_on('metis@5:', when='+metis') depends_on('suite-sparse', when='+suite-sparse') @@ -106,6 +109,8 @@ class Trilinos(Package): depends_on('hypre~internal-superlu', when='+hypre') depends_on('hdf5+mpi', when='+hdf5') depends_on('python', when='+python') + depends_on('py-numpy', when='+python') + depends_on('swig', when='+python') patch('umfpack_from_suitesparse.patch') -- cgit v1.2.3-70-g09d2 From 5da9116c067984ec84cb34e1c4ad5b08805fc233 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Tue, 23 Aug 2016 11:55:00 +0200 Subject: nwchem: add scalapack; extra steps for 32bit blas/lapack --- var/spack/repos/builtin/packages/nwchem/package.py | 26 ++++++++++++++++++---- 1 file changed, 22 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index f77099f244..908e106fda 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -38,15 +38,12 @@ class Nwchem(Package): depends_on('blas') depends_on('lapack') depends_on('mpi') + depends_on('scalapack') depends_on('python@2.7:2.8', type='build') - # TODO: - # depends_on('scalapack') - def install(self, spec, prefix): # see http://www.nwchem-sw.org/index.php/Compiling_NWChem - args = [] args.extend([ 'NWCHEM_TOP=%s' % self.stage.source_path, @@ -57,10 +54,29 @@ class Nwchem(Package): 'BLASOPT=%s %s' % ( to_link_flags(spec['lapack'].lapack_shared_lib), to_link_flags(spec['blas'].blas_shared_lib)), + 'USE_SCALAPACK=y', + 'SCALAPACK=%s' % spec['scalapack'].fc_link, 'NWCHEM_MODULES=all', 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max ]) + # TODO: query if blas/lapack/scalapack uses 64bit Ints + # A flag to distinguish between 32bit and 64bit integers in linear + # algebra (Blas, Lapack, Scalapack) + use32bitLinAlg = True + + if use32bitLinAlg: + args.extend([ + 'USE_64TO32=y', + 'BLAS_SIZE=4', + 'SCALAPACK_SIZE=4' + ]) + else: + args.extend([ + 'BLAS_SIZE=8', + 'SCALAPACK_SIZE=8' + ]) + if sys.platform == 'darwin': target = 'MACX64' args.extend([ @@ -73,6 +89,8 @@ class Nwchem(Package): with working_dir('src'): make('nwchem_config', *args) + if use32bitLinAlg: + make('64_to_32', *args) make(*args) # need to install by hand. Follow Ubuntu: -- cgit v1.2.3-70-g09d2 From 7eb386e55e2e69c968369505ab51b073fb23bdec Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Tue, 23 Aug 2016 14:51:40 +0200 Subject: nwchem: add patches --- .../builtin/packages/nwchem/Config_libs66.patch | 46 + .../builtin/packages/nwchem/Gcc6_optfix.patch | 21 + .../builtin/packages/nwchem/Util_gnumakefile.patch | 21 + .../builtin/packages/nwchem/cosmo_dftprint.patch | 26 + .../builtin/packages/nwchem/cosmo_meminit.patch | 172 + .../builtin/packages/nwchem/dplot_tolrho.patch | 45 + .../builtin/packages/nwchem/driver_smalleig.patch | 13 + .../repos/builtin/packages/nwchem/ga_argv.patch | 24 + .../repos/builtin/packages/nwchem/ga_defs.patch | 25 + var/spack/repos/builtin/packages/nwchem/package.py | 21 + .../builtin/packages/nwchem/raman_displ.patch | 311 + .../builtin/packages/nwchem/sym_abelian.patch | 18 + .../builtin/packages/nwchem/tddft_mxvec20.patch | 6858 ++++++++++++++++++++ .../builtin/packages/nwchem/tools_lib64.patch | 14 + .../repos/builtin/packages/nwchem/txs_gcc6.patch | 551 ++ .../repos/builtin/packages/nwchem/xccvs98.patch | 54 + .../repos/builtin/packages/nwchem/zgesdv.patch | 55 + 17 files changed, 8275 insertions(+) create mode 100755 var/spack/repos/builtin/packages/nwchem/Config_libs66.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/ga_argv.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/ga_defs.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/raman_displ.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/sym_abelian.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/tools_lib64.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/xccvs98.patch create mode 100755 var/spack/repos/builtin/packages/nwchem/zgesdv.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch new file mode 100755 index 0000000000..eda3c42ca9 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch @@ -0,0 +1,46 @@ +Index: src/config/makefile.h +=================================================================== +--- src/config/makefile.h (revision 27729) ++++ src/config/makefile.h (revision 27844) +@@ -2257,11 +2258,7 @@ + DEFINES += -DFDIST + endif + +-_TOOLS_BUILD= $(shell [ -e ${NWCHEM_TOP}/src/tools/build/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SQRT/ {print "Y"}') +- +-ifeq ($(_TOOLS_BUILD),Y) + _USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}') +-endif + + ifeq ($(_USE_SCALAPACK),Y) + DEFINES += -DSCALAPACK +@@ -2286,8 +2283,8 @@ + -brename:.pdgetrf_,.pdgetrf \ + -brename:.pdgetrs_,.pdgetrs + endif +- CORE_LIBS += $(ELPA) $(SCALAPACK) $(PBLAS) $(BLACS) + endif ++ CORE_LIBS += $(ELPA) $(SCALAPACK) + + ifdef USE_64TO32 + CORE_LIBS += -l64to32 +@@ -2436,18 +2433,11 @@ + DEFINES += -DUSE_F90_ALLOCATABLE + endif + +-ifeq ($(_TOOLS_BUILD),Y) + # lower level libs used by communication libraries + COMM_LIBS= $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-) + COMM_LIBS += $(shell grep ARMCI_NETWORK_LDFLAGS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 24-) + #comex bit +-HAVE_COMEX = $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/comex/config.h| grep COMEX_NETWORK| awk ' / 1/ {print "Y"}') +-ifeq ($(HAVE_COMEX),Y) +-COMM_LIBS += $(shell grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) +-#we often need pthread, let's add it +-COMM_LIBS += -lpthread +-endif +-endif ++COMM_LIBS += $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) -lpthread + ifdef COMM_LIBS + CORE_LIBS += $(COMM_LIBS) + endif diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch new file mode 100755 index 0000000000..20964015a7 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch @@ -0,0 +1,21 @@ +--- src/config/makefile.h.orig 2016-07-22 08:45:52.100229544 -0700 ++++ src/config/makefile.h 2016-07-22 08:49:00.321422169 -0700 +@@ -1565,6 +1565,7 @@ + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) + endif ++ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) + ifeq ($(GNU_GE_4_6),true) + DEFINES += -DGCC46 + endif +@@ -1942,6 +1943,10 @@ + FOPTIMIZE += -O3 + FOPTIMIZE += -mfpmath=sse -ffast-math + FOPTIMIZE += -fprefetch-loop-arrays #-ftree-loop-linear ++ ifeq ($(GNU_GE_6),true) ++ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks ++ endif ++ + ifeq ($(GNU_GE_4_8),true) + FOPTIMIZE += -ftree-vectorize -fopt-info-vec + endif diff --git a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch new file mode 100755 index 0000000000..44005c0af3 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch @@ -0,0 +1,21 @@ +Index: src/util/GNUmakefile +=================================================================== +--- src/util/GNUmakefile (revision 27774) ++++ src/util/GNUmakefile (revision 27782) +@@ -234,7 +234,7 @@ + + USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \ + ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \ +- util_test_cholesky.F ++ util_test_cholesky.F dfill.f ga_lkain_2cpl3_ext.F ga_it2.F + + ifdef SPEECH + LIB_DEFINES += -DSPEECH +@@ -254,6 +254,7 @@ + ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ)) + DEFINES += -DNEED_LOC + LIB_DEFINES += -DNO_UTIL_TESTS ++LIB_DEFINES += -I/bgsys/drivers/ppcfloor/firmware/include -I/bgsys/drivers/ppcfloor/spi/include/kernel + endif + + ifdef SLURM diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch new file mode 100755 index 0000000000..81061a983a --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch @@ -0,0 +1,26 @@ +Index: src/nwdft/scf_dft/dft_scf.F +=================================================================== +--- src/nwdft/scf_dft/dft_scf.F (revision 28116) ++++ src/nwdft/scf_dft/dft_scf.F (revision 28117) +@@ -1884,6 +1884,13 @@ + if (abs(Edisp).gt.0.0d0) then + write(LuOut,224)Edisp + endif ++ if (cosmo_on.and.cosmo_phase.eq.2) then ++ if (do_cosmo_smd) then ++ write(LuOut,225) ecosmo+gcds ++ else ++ write(LuOut,225) ecosmo ++ end if ++ endif + if (do_zora) write(luout,2221) ener_scal + write(luout,2222) rho_n + write(luout,2223) dft_time +@@ -2457,6 +2464,7 @@ + & ' Correlation energy =', f22.12/ + & ' Nuclear repulsion energy =', f22.12/) + 224 format(' Dispersion correction =', f22.12/) ++ 225 format(' COSMO energy =', f22.12/) + c + 2221 format(' Scaling correction =', f22.12/) + 2222 format(' Numeric. integr. density =', f22.12/) diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch new file mode 100755 index 0000000000..2f56e268ab --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch @@ -0,0 +1,172 @@ +Index: src/solvation/hnd_cosmo_lib.F +=================================================================== +--- src/solvation/hnd_cosmo_lib.F (revision 27880) ++++ src/solvation/hnd_cosmo_lib.F (revision 27881) +@@ -92,26 +92,32 @@ + c & i_init,init)) + c & call errquit('hnd_cosset, malloc of init failed',911,MA_ERR) + c +- stat = .true. +- stat = stat.and.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10) +- stat = stat.and.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20) +- stat = stat.and.ma_push_get(mt_int, nat,"nspa",l_i30,i30) +- stat = stat.and.ma_push_get(mt_int, nat,"nppa",l_i40,i40) +- stat = stat.and.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50) +- stat = stat.and.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60) +- stat = stat.and.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70) +- stat = stat.and.ma_push_get(mt_log, mxface*nat,"insseg", +- & l_i80,i80) +- stat = stat.and.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa", +- & l_i90,i90) +- stat = stat.and.ma_push_get(mt_int, mxface*nat,"ijkspa", +- & l_i100,i100) +- stat = stat.and.ma_push_get(mt_int, mxface*nat,"numpps", +- & l_i110,i110) +- stat = stat.and.ma_push_get(mt_dbl,3*mxapex ,"apex", +- & l_i120,i120) +- stat = stat.and.ma_push_get(mt_dbl, mxface*nat,"xyzff", +- & l_i130,i130) ++ if(.not.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10)) ++ c call errquit('hndcosset: not enuf mem',0,MA_ERR) ++ if(.not.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20)) ++ c call errquit('hndcosset: not enuf mem',1,MA_ERR) ++ if(.not.ma_push_get(mt_int, nat,"nspa",l_i30,i30)) ++ c call errquit('hndcosset: not enuf mem',2,MA_ERR) ++ if(.not.ma_push_get(mt_int, nat,"nppa",l_i40,i40)) ++ c call errquit('hndcosset: not enuf mem',3,MA_ERR) ++ if(.not.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50)) ++ c call errquit('hndcosset: not enuf mem',4,MA_ERR) ++ if(.not.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60)) ++ c call errquit('hndcosset: not enuf mem',5,MA_ERR) ++ if(.not.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70)) ++ c call errquit('hndcosset: not enuf mem',6,MA_ERR) ++ if(.not.ma_push_get(mt_log, mxface*nat,"insseg",l_i80,i80)) ++ c call errquit('hndcosset: not enuf mem',7,MA_ERR) ++ if(.not.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",l_i90,i90)) ++ c call errquit('hndcosset: not enuf mem',8,MA_ERR) ++ if(.not.ma_push_get(mt_int, mxface*nat,"ijkspa",l_i100,i100)) ++ c call errquit('hndcosset: not enuf mem',9,MA_ERR) ++ if(.not.ma_push_get(mt_int, mxface*nat,"numpps",l_i110,i110)) ++ c call errquit('hndcosset: not enuf mem',10,MA_ERR) ++ if(.not.ma_push_get(mt_dbl,3*mxapex ,"apex",l_i120,i120)) ++ c call errquit('hndcosset: not enuf mem',11,MA_ERR) ++ if(.not.ma_push_get(mt_dbl, mxface*nat,"xyzff",l_i130,i130)) ++ c call errquit('hndcosset: not enuf mem',12,MA_ERR) + c i10 =init ! xyzatm(3,nat) + c i20 =i10 +3*nat ! ratm( nat) + c i30 =i20 + nat ! nspa( nat) +@@ -129,9 +135,10 @@ + c + call hnd_cossrf(nat,c,radius,nat,mxface,mxapex, + 1 dbl_mb(i10),dbl_mb(i20),int_mb(i30),int_mb(i40), +- 2 int_mb(i50),dbl_mb(i60),int_mb(i70), +- 3 log_mb(i80),dbl_mb(i90),int_mb(i100),int_mb(i110), ++ 2 int_mb(i50),dbl_mb(i60),int_mb(i70),log_mb(i80), ++ 3 dbl_mb(i90),int_mb(i100),int_mb(i110), + 4 dbl_mb(i120),dbl_mb(i130),rtdb) ++ + c + c ----- release memory block ----- + c +@@ -157,7 +164,7 @@ + #include "global.fh" + #include "stdio.fh" + #include "cosmoP.fh" +-c ++#include "mafdecls.fh" + integer rtdb, nat + integer mxatm + integer mxfac +@@ -261,6 +268,7 @@ + c + c ----- create -solvent accessible surface- of the molecule ----- + c ++ + call hnd_cossas(nat,xyzatm,ratm,mxatm, + 1 nspa,nppa,xyzspa,ijkspa, + 2 nseg,nfac,xyzseg,ijkseg,insseg, +@@ -366,6 +374,7 @@ + #include "stdio.fh" + #include "bq.fh" + #include "prop.fh" ++cnew + #include "cosmoP.fh" + c + integer rtdb !< [Input] The RTDB handle +@@ -410,7 +419,6 @@ + integer numpps( mxface,mxatom) + double precision xyzff( mxface,mxatom) + double precision zero, one +- data zero /0.0d+00/ + data one /1.0d+00/ + integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz + integer l_efclb, k_efclb, k_efciat, l_efciat +@@ -464,7 +472,7 @@ + do i=1,mxface + ijkspa(i,iat)=0 + numpps(i,iat)=0 +- xyzff(i,iat)=zero ++ xyzff(i,iat)=0d0 + enddo + enddo + c +@@ -473,7 +481,7 @@ + c + do iat=1,nat + c +- if(ratm(iat).ne.zero) then ++ if(ratm(iat).ne.0d0) then + do iseg=1,nseg + ijkspa(iseg,iat)=ijkseg(iseg) + xyzff(iseg,iat)=one +@@ -515,7 +523,7 @@ + enddo + endif + else if (do_cosmo_model.eq.DO_COSMO_YK) then +- if((jat.ne.iat).and.(ratm(jat).ne.zero) ++ if((jat.ne.iat).and.(ratm(jat).ne.0d0) + 1 .and.(dij.lt.(ratm(iat)+rout(jat)))) then + do iseg=1,nseg + dum=dist(xyzspa(1,iseg,iat), +@@ -615,7 +623,7 @@ + c + nefc = 0 + do iat=1,nat +- if(ratm(iat).ne.zero) then ++ if(ratm(iat).ne.0d0) then + do iseg=1,nseg + if(.not.insseg(iseg,iat)) nefc = nefc+1 + enddo +@@ -639,11 +647,11 @@ + c save segment surfaces + c save segment to atom mapping + c +- srfmol=zero +- volmol=zero ++ srfmol=0d0 ++ volmol=0d0 + ief =0 + do iat=1,nat +- if(ratm(iat).ne.zero) then ++ if(ratm(iat).ne.0d0) then + if (do_cosmo_model.eq.DO_COSMO_KS) then + ratm_real=ratm(iat)-rsolv/bohr + else if (do_cosmo_model.eq.DO_COSMO_YK) then +@@ -720,7 +728,7 @@ + endif + c + do ief=1,nefc +- dbl_mb(k_efcz+ief-1)=zero ++ dbl_mb(k_efcz+ief-1)=0d0 + enddo + do ief=1,nefc + byte_mb(k_efclb+(ief-1)*8)=' ' +@@ -877,6 +885,8 @@ + implicit double precision (a-h,o-z) + #include "global.fh" + #include "stdio.fh" ++cnew ++#include "cosmoP.fh" + c + c ----- starting from -icosahedron- ----- + c diff --git a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch new file mode 100755 index 0000000000..39db87ea7d --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch @@ -0,0 +1,45 @@ +Index: src/dplot/dplot_input.F +=================================================================== +--- src/dplot/dplot_input.F (revision 27986) ++++ src/dplot/dplot_input.F (revision 27987) +@@ -63,6 +63,7 @@ + iroot = 1 + ltransden = .true. + ldiffden = .false. ++ tol_rho = 1d-40 + c + c try to get a scf movecs + c +@@ -263,10 +264,10 @@ + goto 10 + c + 1998 continue +- tol_rho = 1d-15 + If (.not. inp_f(tol_rho)) + & Call ErrQuit('DPlot_Input: failed to read tol_rho',0, + & INPUT_ERR) ++ tol_rho=max(1d-99,tol_rho) + goto 10 + c + 1999 continue +Index: src/dplot/dplot_dump.F +=================================================================== +--- src/dplot/dplot_dump.F (revision 27986) ++++ src/dplot/dplot_dump.F (revision 27987) +@@ -90,7 +90,7 @@ + . No_Of_Spacings(3)) + 99498 format(6E13.5) + enddo +- else ++ else + Do i = 1, nGrid + Write(Out_Unit,'(f15.10)')values(i) + End Do +@@ -107,6 +107,7 @@ + End Do + AppCh = Sum*Volume + Write(LuOut,*) ++ Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho + Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum + Write(LuOut,'(a,f30.5)')' Integration volume = ',volume + Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh diff --git a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch new file mode 100755 index 0000000000..24c777d78d --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch @@ -0,0 +1,13 @@ +Index: src/driver/opt_drv.F +=================================================================== +--- src/driver/opt_drv.F (revision 28005) ++++ src/driver/opt_drv.F (revision 28006) +@@ -1641,7 +1641,7 @@ + double precision lattice(6), scaler(3) ! periodic scaling + double precision dum1,dum2,dum3 + double precision smalleig +- parameter (smalleig = 1.0d-4) ++ parameter (smalleig = 1.0d-8) + logical geom_print_zmatrix + external geom_print_zmatrix + logical ophigh diff --git a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch new file mode 100755 index 0000000000..ba13484f7e --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch @@ -0,0 +1,24 @@ +Index: src/tools/ga-5-4/gaf2c/gaf2c.c +=================================================================== +--- src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10630) ++++ src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10631) +@@ -106,6 +106,7 @@ + } + *argc = iargc; + *argv = iargv; ++ iargv[iargc] = 0; + } + + +Index: src/tools/ga-5-4/tcgmsg/fapi.c +=================================================================== +--- src/tools/ga-5-4/tcgmsg/fapi.c (revision 10630) ++++ src/tools/ga-5-4/tcgmsg/fapi.c (revision 10631) +@@ -197,6 +197,7 @@ + argv[i] = strdup(arg); + } + ++ argv[argc] = 0; + tcgi_pbegin(argc, argv); + free(argv); + } diff --git a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch new file mode 100755 index 0000000000..f7fc469665 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch @@ -0,0 +1,25 @@ +Index: src/util/util_mpinap.c +=================================================================== +--- src/util/util_mpinap.c (revision 28079) ++++ src/util/util_mpinap.c (revision 28083) +@@ -17,7 +17,7 @@ + #ifdef MPI + MPI_Comm_rank(MPI_COMM_WORLD,&myid); + #else +- myid=ga_nodeid_(); ++ myid=GA_Nodeid(); + #endif + sleeptime=(myid+1)/((long) *factor); + #ifdef DEBUG +Index: src/util/util_getppn.c +=================================================================== +--- src/util/util_getppn.c (revision 28079) ++++ src/util/util_getppn.c (revision 28083) +@@ -8,6 +8,7 @@ + #include + #include + #include "ga.h" ++#include "ga-mpi.h" + #include "typesf2c.h" + + #if defined(__bgq__) diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 908e106fda..16e575d576 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -42,6 +42,27 @@ class Nwchem(Package): depends_on('python@2.7:2.8', type='build') + # patches for 6.6-27746: + # TODO: add support for achived patches, i.e. + # http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz + patch('Config_libs66.patch', when='@6.6', level=0) + patch('Gcc6_optfix.patch', when='@6.6', level=0) + patch('Util_gnumakefile.patch', when='@6.6', level=0) + patch('cosmo_dftprint.patch', when='@6.6', level=0) + patch('cosmo_meminit.patch', when='@6.6', level=0) + patch('dplot_tolrho.patch', when='@6.6', level=0) + patch('driver_smalleig.patch', when='@6.6', level=0) + patch('ga_argv.patch', when='@6.6', level=0) + patch('ga_defs.patch', when='@6.6', level=0) + patch('raman_displ.patch', when='@6.6', level=0) + patch('sym_abelian.patch', when='@6.6', level=0) + patch('tddft_mxvec20.patch', when='@6.6', level=0) + patch('tools_lib64.patch', when='@6.6', level=0) + patch('txs_gcc6.patch', when='@6.6', level=0) + # patch('util_getppn.patch', when='@6.6', level=0) # FAILS + patch('xccvs98.patch', when='@6.6', level=0) + patch('zgesdv.patch', when='@6.6', level=0) + def install(self, spec, prefix): # see http://www.nwchem-sw.org/index.php/Compiling_NWChem args = [] diff --git a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch new file mode 100755 index 0000000000..7ff9b65ea5 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch @@ -0,0 +1,311 @@ +Index: src/property/raman_input.F +=================================================================== +--- src/property/raman_input.F (revision 28032) ++++ src/property/raman_input.F (revision 28033) +@@ -47,6 +47,7 @@ + c + c set some defaults + c ++ field=' ' + plot = 'normal' ! normal or resonance + line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape + width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm +@@ -54,7 +55,6 @@ + hyperraman = .false. ! flag to calculate hyperaman terms + vroa = .false. ! flag to calculate vibrational raman spec + rmmodes = 0 +- first = 7 + last = 10000 + low = 0.0D+00 + high = 100000.0D+00 +@@ -132,9 +132,9 @@ + else if(inp_compare(.false.,'first',test)) then + if(.not. inp_i(first)) + $ call errquit(pname//'missing value for first',911, INPUT_ERR) +- if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first)) +- $ call errquit(pname//'rtdb put failed',0, RTDB_ERR) +-c --- determine first normal mode to use --- ++c --- not setting default here, it will be set later after ++c frequency calculation has been done so we know if we have ++c a linear molecule or not + else if(inp_compare(.false.,'last',test)) then + if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last) + $ call errquit(pname//'missing value for last',911, INPUT_ERR) +Index: src/property/task_raman.F +=================================================================== +--- src/property/task_raman.F (revision 28032) ++++ src/property/task_raman.F (revision 28033) +@@ -59,6 +59,7 @@ + + integer j,pos,first0 ! FA-06-15-12 + logical preraman ! FA-06-18-12 ++ logical linear + + character*32 pname + +@@ -107,6 +108,12 @@ + $ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR) + endif + c ++c --------Figure out if molecule is linear------------ ++ ++c if vib module doesn't list molecule as linear, assume it is not ++ if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear)) ++ $ linear=.false. ++c + c --------Create/load reference geometry to get the number of atoms------------ + + if (.not.geom_create(geom,'geometry')) call errquit +@@ -116,7 +123,11 @@ + if (.not. geom_ncent(geom,nat)) + & call errquit(pname//'geom_ncent failed?',3, GEOM_ERR) + nc = nat*3 +- rmmodes = nc-6 ++ if (linear) then ++ rmmodes = nc-5 ++ else ++ rmmodes = nc-6 ++ end if + + c if (ga_nodeid().eq.0) then + c write(*,1) nat,nc,rmmodes +@@ -146,8 +157,13 @@ + $ low = 0.0D+00 ! lowest wavenumber normal mode to use + if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high)) + $ high = 100000.0D+00 ! Highest wavenumber normal mode to use +- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) +- $ first = 7 ! first normal mode to use ++ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then ++ if (linear) then ++ first = 6 ! first normal mode to use ++ else ++ first = 7 ! first normal mode to use ++ end if ++ end if + if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last)) + $ last = 10000 ! last normal mode to use + if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) +@@ -156,7 +172,11 @@ + $ vroa = .false. ! # flag to calculate vibrational + if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman)) + $ preraman = .false. ! # flag to do task_freq() and leave +- first0=7 ! constant ++ if (linear) then ++ first0=6 ! constant ++ else ++ first0=7 ! constant ++ end if + c ======== FA-debug =============== START + c if (ga_nodeid().eq.0) then + c write(*,2) plot,line,width,step_size,steps +@@ -172,8 +192,13 @@ + rmmodes = nc + c + c --- in case we want overide the defaults for modes to include --- +- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) +- $ first = 7 ! srtep size for displacement along modes ++ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then ++ if (linear) then ++ first = 6 ! srtep size for displacement along modes ++ else ++ first = 7 ! srtep size for displacement along modes ++ end if ++ end if + endif + c + c ----------alocate space for freq and normal modes---------------------------- +@@ -294,7 +319,7 @@ + c ------------enough setup really do the calculation------------------------ + if (.not.preraman) then + call task_raman_doit(rtdb,geom,nc,nat, +- & first0, ! = 7 constant ++ & first0, ! = 6 or 7 + & first,last,rmmodes, + & steps,nfreq,plot,line,width, + & step_size, +@@ -336,7 +361,7 @@ + c + c == perform raman calculation == + subroutine task_raman_doit(rtdb,geom,nc,nat, +- & first0, ! = 7 constant ++ & first0, ! = 6 or 7 + & first,last,rmmodes, + & steps,nfreq, + & plot,line,width, +@@ -495,7 +520,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: + & last, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -519,7 +544,7 @@ + & lbl_raman, ! in: raman label + & mode_ini, ! in: + & mode_end, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -541,7 +566,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: starting mode + & last, ! in: ending mode +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -596,7 +621,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -757,7 +782,8 @@ + & step_size, + & rminfo, + & eigenvecs, +- & mass) ++ & mass, ++ & first0) + c ======== FA: Writing to file rminfo ========= START + c if (ga_nodeid().eq.0) + c & write(*,*) 'BEF raman_write() ...' +@@ -783,7 +809,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: starting mode + & last, ! in: ending mode +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -890,7 +916,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -915,7 +941,7 @@ + & lbl_raman, ! in: raman label + & mode_ini, ! in: + & mode_end, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1036,7 +1062,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1058,7 +1084,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: + & last, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1139,7 +1165,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +Index: src/property/raman.F +=================================================================== +--- src/property/raman.F (revision 28032) ++++ src/property/raman.F (revision 28033) +@@ -29,8 +29,8 @@ + integer rtdb ! [input] rtdb handle + integer natom ! [input] number of atoms + integer nat3 ! [input] 3*number of atoms +- integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman) +- integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc) ++ integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman) ++ integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc) + integer rmmodes ! # of raman active modes + + double precision rminfo(rmmodes,4) ! data for raman spec +@@ -41,6 +41,10 @@ + double precision ncoords(3,natom) ! [scratch] coords after step + double precision steps(3,natom) ! [scratch] step generated by vector and scaled + c ++ double precision length_of_step, scale ++ double precision ddot ++ external ddot ++c + parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS + c -------------determine sign of the step--------------------------------- + if (iii.eq.1) then +@@ -57,13 +61,16 @@ + c & i4,',',i4,',',i4,',',i4,',',f15.8,')') + c ======= FA-check rminfo(x,1) ======== END + c -------------------------------------------------------------------- +- ivec = 1 +- do iatom = 1,natom +- do ixyz = 1,3 +- steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode) +- ivec = ivec + 1 +- enddo ! ixyz +- enddo ! iatom ++ ivec = 1 ++ do iatom = 1,natom ++ do ixyz = 1,3 ++ steps(ixyz,iatom)=eigenvecs(ivec,imode) ++ ivec = ivec + 1 ++ enddo ! ixyz ++ enddo ! iatom ++ length_of_step = sqrt(ddot(nat3,steps,1,steps,1)) ++ scale = sign*step_size/length_of_step ++ call dscal(nat3,scale,steps,1) + + call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords + if (.not. geom_cart_coords_set(geom,ncoords)) +@@ -85,7 +92,8 @@ + & step_size,! in : step of finite differencing + & rminfo, ! in : Raman data + & eigenvecs,! in : normal modes eigenvectors (nat3,nat3) +- & mass) ! in : mass ++ & mass, ! in : mass ++ & first0) ! in : first nonzero mode (6 or 7) + c + c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011) + c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012) +@@ -108,6 +116,7 @@ + integer imode ! mode # + integer natom ! [input] number of atoms + integer nat3 ! [input] 3*number of atoms ++ integer first0 ! [input] first nonzero mode (6 or 7) + c + double precision rminfo(rmmodes,4) ! raman data + double precision step_size,stepsize ! [input] step of finite differencing +@@ -134,7 +143,7 @@ + call dfill(3*natom,0.0D+00,tmode,1) ! + c zero + stepsize = zero +- m = imode - 6 ++ m = imode - first0 + 1 + j=1 + i=1 + ar2 = zero ! alpha real diff --git a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch new file mode 100755 index 0000000000..8db21440db --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch @@ -0,0 +1,18 @@ +Index: src/symmetry/sym_abelian.F +=================================================================== +--- src/symmetry/sym_abelian.F (revision 27901) ++++ src/symmetry/sym_abelian.F (revision 27902) +@@ -10,9 +10,11 @@ + c + character*8 group + integer nab, ind +- parameter (nab = 8) ++ parameter (nab = 18) + character*4 ab(nab) +- data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h'/ ++ data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h', ++ C 'C3','C4','C5','C6','C7','C8', ++ C 'C3h','C4h','C5h','C6h'/ + c + call sym_group_name(geom, group) + c diff --git a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch new file mode 100755 index 0000000000..26a85820db --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch @@ -0,0 +1,6858 @@ +Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw +=================================================================== +--- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27754) ++++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27755) +@@ -32,7 +32,7 @@ + cis + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -42,7 +42,7 @@ + algorithm 3 + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -50,7 +50,7 @@ + tddft + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +@@ -59,7 +59,7 @@ + algorithm 3 + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out +=================================================================== +--- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27754) ++++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27755) +@@ -75,7 +75,7 @@ + + + +- Northwest Computational Chemistry Package (NWChem) 6.0 ++ Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + +@@ -83,7 +83,7 @@ + Pacific Northwest National Laboratory + Richland, WA 99352 + +- Copyright (c) 1994-2010 ++ Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + +@@ -108,29 +108,31 @@ + Job information + --------------- + +- hostname = arcen +- program = ../../../bin/LINUX64/nwchem +- date = Thu Jan 27 21:34:51 2011 ++ hostname = moser ++ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem ++ date = Tue Oct 20 12:50:57 2015 + +- compiled = Thu_Jan_27_18:50:29_2011 +- source = /home/d3y133/nwchem-dev/nwchem-r19858M +- nwchem branch = Development +- input = tddft_h2o_mxvc20.nw +- prefix = tddft_h2o_dat. +- data base = ./tddft_h2o_dat.db +- status = startup +- nproc = 1 +- time left = -1s ++ compiled = Tue_Oct_20_12:33:43_2015 ++ source = /home/edo/nwchem-6.6 ++ nwchem branch = 6.6 ++ nwchem revision = 27746 ++ ga revision = 10594 ++ input = tddft_h2o_mxvc20.nw ++ prefix = tddft_h2o_dat. ++ data base = ./tddft_h2o_dat.db ++ status = startup ++ nproc = 1 ++ time left = -1s + + + + Memory information + ------------------ + +- heap = 16384001 doubles = 125.0 Mbytes +- stack = 16384001 doubles = 125.0 Mbytes +- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) +- total = 65536002 doubles = 500.0 Mbytes ++ heap = 13107194 doubles = 100.0 Mbytes ++ stack = 13107199 doubles = 100.0 Mbytes ++ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) ++ total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + +@@ -246,9 +248,6 @@ + + + +- library name resolved from: .nwchemrc +- library file name is: +- + Basis "ao basis" -> "" (cartesian) + ----- + O (Oxygen) +@@ -306,6 +305,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -408,60 +425,71 @@ + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58808 ++ Max. records in memory = 2 Max. records in file = 17699 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94394 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.3831043483 -8.55D+01 2.99D-02 3.76D-01 0.4 +- d= 0,ls=0.0,diis 2 -76.3778006993 5.30D-03 1.50D-02 4.71D-01 0.6 +- d= 0,ls=0.0,diis 3 -76.4187590600 -4.10D-02 1.91D-03 1.12D-02 0.8 +- d= 0,ls=0.0,diis 4 -76.4197294137 -9.70D-04 1.79D-04 8.76D-05 1.0 +- d= 0,ls=0.0,diis 5 -76.4197379183 -8.50D-06 8.11D-06 7.61D-08 1.3 +- d= 0,ls=0.0,diis 6 -76.4197379268 -8.52D-09 1.37D-06 1.22D-09 1.5 ++ d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3 ++ d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5 ++ d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6 ++ d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8 ++ d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9 ++ d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0 + + +- Total DFT energy = -76.419737926815 +- One electron energy = -123.023412121603 +- Coulomb energy = 46.835755724753 +- Exchange-Corr. energy = -9.351522912517 ++ Total DFT energy = -76.419737926699 ++ One electron energy = -123.023412060652 ++ Coulomb energy = 46.835755655491 ++ Exchange-Corr. energy = -9.351522904089 + Nuclear repulsion energy = 9.119441382552 + + Numeric. integr. density = 10.000001105930 + +- Total iterative time = 1.4s ++ Total iterative time = 0.9s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, -2.2D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1 +- MO Center= -4.3D-11, -6.3D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422149 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422149 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1 +- MO Center= 7.3D-11, -1.3D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513997 1 O px 7 0.247229 1 O px +@@ -469,103 +497,103 @@ + 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1 +- MO Center= -1.1D-11, -8.8D-25, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2 +- MO Center= 6.4D-13, 4.5D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 +- MO Center= 5.8D-11, 3.7D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261194 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469997 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261194 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469997 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 +- MO Center= -1.0D-10, 4.6D-23, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.9D-10, 1.9D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 +- MO Center= -4.5D-10, -8.2D-14, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647808 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566893 3 H s +- 16 0.566893 2 H s 9 -0.558050 1 O pz ++ 5 0.647808 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566893 2 H s ++ 21 0.566893 3 H s 9 -0.558050 1 O pz + 10 0.262150 1 O dxx 6 0.238810 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 +- MO Center= 8.8D-14, 1.3D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 +- MO Center= -2.5D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350168 1 O s 2 0.816729 1 O s +- 9 -0.807031 1 O pz 5 0.529853 1 O pz +- 21 -0.502430 3 H s 16 -0.502430 2 H s +- 22 0.381526 3 H s 17 0.381526 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350168 1 O s 2 -0.816729 1 O s ++ 9 0.807031 1 O pz 5 -0.529853 1 O pz ++ 16 0.502430 2 H s 21 0.502430 3 H s ++ 17 -0.381526 2 H s 22 -0.381526 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= 2.7D-13, -2.9D-25, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 17 0.963662 2 H s +- 22 -0.963662 3 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152362 2 H s +- 21 -0.152362 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152362 2 H s ++ 21 0.152362 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.5D-11, -1.5D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527322 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527322 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= 8.4D-12, -1.8D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -3.7D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323895 1 O s +- 10 0.255740 1 O dxx 25 0.248205 3 H pz +- 20 0.248205 2 H pz 13 0.245550 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255740 1 O dxx 20 0.248205 2 H pz ++ 25 0.248205 3 H pz 13 0.245550 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -583,17 +611,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 + + +@@ -638,7 +666,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 100 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -648,27 +676,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 82875 doubles ++ Estimated peak GA usage is 1852875 doubles + Estimated peak MA usage is 51000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -676,182 +704,142 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.24E+00 0.10+100 3.0 +- 2 20 0 0.30E-01 0.62E-01 3.0 +- 3 30 3 0.61E-02 0.11E-02 3.0 +- 4 37 7 0.13E-02 0.42E-04 2.2 +- 5 40 10 0.66E-04 0.29E-06 1.3 ++ 1 10 0 0.24E+00 0.10+100 1.9 ++ 2 20 0 0.30E-01 0.62E-01 2.0 ++ 3 30 3 0.61E-02 0.11E-02 1.9 ++ 4 37 7 0.13E-02 0.42E-04 1.5 ++ 5 40 10 0.66E-04 0.29E-06 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926699 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.295377097 a.u. ( 8.0376232 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.295377097 a.u. 8.0376 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26343 Z -0.00000 ++ Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.95106 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.63778 YYZ 0.00000 YZZ -0.73751 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 b2 --- Virt. 6 a1 0.99951 +- ------------------------------------------------------- +- Root 2 singlet a2 0.369342122 a.u. ( 10.0503148 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24181 XZ 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -0.99951 ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369342122 a.u. 10.0503 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99928 +- ------------------------------------------------------- +- Root 3 singlet a1 0.390030664 a.u. ( 10.6132789 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 +- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 ++ Occ. 5 b2 --- Virt. 7 b1 -0.99928 ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.390030664 a.u. 10.6133 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.63051 ++ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78260 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 +- Transition Moments ZZZ 3.69654 +- Dipole Oscillator Strength 0.10337 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 b1 --- Virt. 7 b1 0.14371 +- Occ. 4 a1 --- Virt. 6 a1 0.98714 +- ------------------------------------------------------- +- Root 4 singlet b1 0.469576735 a.u. ( 12.7778385 eV) +- ------------------------------------------------------- +- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ Occ. 3 b1 --- Virt. 7 b1 -0.14371 ++ Occ. 4 a1 --- Virt. 6 a1 0.98714 ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.469576735 a.u. 12.7778 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.49420 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 b1 --- Virt. 6 a1 -0.21504 +- Occ. 4 a1 --- Virt. 7 b1 -0.97435 +- ------------------------------------------------------- +- Root 5 singlet b1 0.535612366 a.u. ( 14.5747602 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.21504 ++ Occ. 4 a1 --- Virt. 7 b1 0.97435 ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.535612365 a.u. 14.5748 eV ++ ---------------------------------------------------------------------------- + Transition Moments X -1.12071 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 1.01277 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -7.65908 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -1.51267 XYZ 0.00000 XZZ -2.70320 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 b1 --- Virt. 6 a1 0.97526 +- Occ. 4 a1 --- Virt. 7 b1 -0.21256 +- ------------------------------------------------------- +- Root 6 singlet a1 0.663605983 a.u. ( 18.0576453 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.75398 +- Transition Moments XX -2.03689 XY 0.00000 XZ 0.00000 ++ Occ. 3 b1 --- Virt. 6 a1 -0.97526 ++ Occ. 4 a1 --- Virt. 7 b1 -0.21256 ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.663605983 a.u. 18.0576 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 ++ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.99076 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.90016 YZZ 0.00000 +- Transition Moments ZZZ 3.17499 +- Dipole Oscillator Strength 0.25150 ++ Dipole Oscillator Strength 0.25150 + +- Occ. 2 a1 --- Virt. 6 a1 0.09486 +- Occ. 3 b1 --- Virt. 7 b1 -0.96292 +- Occ. 4 a1 --- Virt. 6 a1 0.12508 +- Occ. 4 a1 --- Virt. 9 a1 -0.10386 +- Occ. 4 a1 --- Virt. 11 a1 -0.08161 +- Occ. 5 b2 --- Virt. 10 b2 -0.15800 +- ------------------------------------------------------- +- Root 7 singlet a2 0.962306522 a.u. ( 26.1857039 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 0.09486 ++ Occ. 3 b1 --- Virt. 7 b1 0.96292 ++ Occ. 4 a1 --- Virt. 6 a1 0.12508 ++ Occ. 4 a1 --- Virt. 9 a1 0.10386 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08161 ++ Occ. 5 b2 --- Virt. 10 b2 0.15800 ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962306522 a.u. 26.1857 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99956 +- ------------------------------------------------------- +- Root 8 singlet b2 1.010100767 a.u. ( 27.4862521 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99956 ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.010100767 a.u. 27.4863 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.40833 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.11228 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 ++ Dipole Oscillator Strength 0.11228 + +- Occ. 5 b2 --- Virt. 9 a1 0.97219 +- Occ. 5 b2 --- Virt. 11 a1 0.22508 +- ------------------------------------------------------- +- Root 9 singlet a1 1.020958429 a.u. ( 27.7817042 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 +- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 +- Transition Moments ZZZ -1.63951 +- Dipole Oscillator Strength 0.03593 ++ Occ. 5 b2 --- Virt. 9 a1 0.97219 ++ Occ. 5 b2 --- Virt. 11 a1 -0.22508 ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.020958429 a.u. 27.7817 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z 0.22976 ++ Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113 ++ Dipole Oscillator Strength 0.03593 + +- Occ. 2 a1 --- Virt. 6 a1 0.93893 +- Occ. 4 a1 --- Virt. 9 a1 0.13755 +- Occ. 5 b2 --- Virt. 10 b2 0.30541 +- ------------------------------------------------------- +- Root 10 singlet b1 1.076371786 a.u. ( 29.2895790 eV) +- ------------------------------------------------------- +- Transition Moments X -0.47819 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.13747 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -1.33945 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.29917 XYZ 0.00000 XZZ -0.95485 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.16409 ++ Occ. 2 a1 --- Virt. 6 a1 -0.93893 ++ Occ. 4 a1 --- Virt. 9 a1 0.13755 ++ Occ. 5 b2 --- Virt. 10 b2 0.30541 ++ ---------------------------------------------------------------------------- ++ Root 10 singlet b1 1.076371786 a.u. 29.2896 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.47819 Y 0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.16409 + +- Occ. 2 a1 --- Virt. 7 b1 0.58185 +- Occ. 3 b1 --- Virt. 9 a1 -0.17115 +- Occ. 3 b1 --- Virt. 11 a1 0.07118 +- Occ. 4 a1 --- Virt. 8 b1 -0.78998 ++ Occ. 2 a1 --- Virt. 7 b1 -0.58185 ++ Occ. 3 b1 --- Virt. 9 a1 0.17115 ++ Occ. 3 b1 --- Virt. 11 a1 0.07118 ++ Occ. 4 a1 --- Virt. 8 b1 0.78998 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926815 +- Excitation energy = 0.295377097022 +- Excited state energy = -76.124360829793 ++ Ground state energy = -76.419737926699 ++ Excitation energy = 0.295377096520 ++ Excited state energy = -76.124360830179 + + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -859,119 +847,119 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.73E-01 0.10+100 3.0 +- 2 20 0 0.32E-01 0.11E-01 3.0 +- 3 30 3 0.16E-01 0.31E-02 3.0 +- 4 37 7 0.22E-01 0.22E-02 2.2 +- 5 40 8 0.53E-02 0.57E-03 1.2 +- 6 42 9 0.63E-03 0.19E-04 1.0 +- 7 43 10 0.54E-04 0.11E-06 0.7 ++ 1 10 0 0.73E-01 0.10+100 1.9 ++ 2 20 0 0.32E-01 0.11E-01 1.9 ++ 3 30 3 0.16E-01 0.31E-02 1.9 ++ 4 37 7 0.22E-01 0.22E-02 1.5 ++ 5 40 8 0.53E-02 0.57E-03 0.8 ++ 6 42 9 0.63E-03 0.19E-04 0.7 ++ 7 43 10 0.54E-04 0.11E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926699 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.267147390 a.u. ( 7.2694534 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.267147390 a.u. 7.2695 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 -0.99846 +- ------------------------------------------------------- +- Root 2 triplet a1 0.344563423 a.u. ( 9.3760518 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 0.99846 ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.344563422 a.u. 9.3761 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 0.06686 +- Occ. 4 a1 --- Virt. 6 a1 -0.99542 +- Occ. 4 a1 --- Virt. 9 a1 -0.05058 +- ------------------------------------------------------- +- Root 3 triplet a2 0.349308062 a.u. ( 9.5051600 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 0.06686 ++ Occ. 4 a1 --- Virt. 6 a1 0.99542 ++ Occ. 4 a1 --- Virt. 9 a1 -0.05058 ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.349308062 a.u. 9.5052 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 -0.99797 +- ------------------------------------------------------- +- Root 4 triplet b1 0.418901619 a.u. ( 11.3988979 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 -0.99797 ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.418901619 a.u. 11.3989 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.24097 +- Occ. 4 a1 --- Virt. 7 b1 -0.96674 +- Occ. 4 a1 --- Virt. 8 b1 -0.06489 +- ------------------------------------------------------- +- Root 5 triplet b1 0.482245459 a.u. ( 13.1225722 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.24097 ++ Occ. 4 a1 --- Virt. 7 b1 -0.96674 ++ Occ. 4 a1 --- Virt. 8 b1 -0.06489 ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.482245459 a.u. 13.1226 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.96696 +- Occ. 3 b1 --- Virt. 9 a1 0.05175 +- Occ. 4 a1 --- Virt. 7 b1 0.24346 +- ------------------------------------------------------- +- Root 6 triplet a1 0.547157984 a.u. ( 14.8889326 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.96696 ++ Occ. 3 b1 --- Virt. 9 a1 0.05175 ++ Occ. 4 a1 --- Virt. 7 b1 0.24346 ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.547157984 a.u. 14.8889 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 -0.05763 +- Occ. 3 b1 --- Virt. 7 b1 -0.99063 +- Occ. 3 b1 --- Virt. 8 b1 -0.07149 +- Occ. 3 b1 --- Virt. 12 b1 -0.05439 +- Occ. 4 a1 --- Virt. 6 a1 -0.07162 +- ------------------------------------------------------- +- Root 7 triplet a1 0.946721265 a.u. ( 25.7616073 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.05763 ++ Occ. 3 b1 --- Virt. 7 b1 -0.99063 ++ Occ. 3 b1 --- Virt. 8 b1 -0.07149 ++ Occ. 3 b1 --- Virt. 12 b1 -0.05439 ++ Occ. 4 a1 --- Virt. 6 a1 0.07162 ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.946721265 a.u. 25.7616 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.87385 +- Occ. 2 a1 --- Virt. 9 a1 0.06323 +- Occ. 3 b1 --- Virt. 7 b1 -0.07834 +- Occ. 3 b1 --- Virt. 8 b1 0.05758 +- Occ. 3 b1 --- Virt. 12 b1 0.05417 +- Occ. 4 a1 --- Virt. 9 a1 -0.23540 +- Occ. 4 a1 --- Virt. 11 a1 -0.08491 +- Occ. 5 b2 --- Virt. 10 b2 -0.39142 +- ------------------------------------------------------- +- Root 8 triplet a2 0.949755044 a.u. ( 25.8441607 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.87385 ++ Occ. 2 a1 --- Virt. 9 a1 -0.06323 ++ Occ. 3 b1 --- Virt. 7 b1 0.07834 ++ Occ. 3 b1 --- Virt. 8 b1 -0.05758 ++ Occ. 3 b1 --- Virt. 12 b1 -0.05417 ++ Occ. 4 a1 --- Virt. 9 a1 0.23540 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08491 ++ Occ. 5 b2 --- Virt. 10 b2 0.39142 ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949755044 a.u. 25.8442 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99852 +- ------------------------------------------------------- +- Root 9 triplet b2 0.971912592 a.u. ( 26.4470985 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99852 ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.971912592 a.u. 26.4471 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 0.12215 +- Occ. 5 b2 --- Virt. 9 a1 0.97740 +- Occ. 5 b2 --- Virt. 11 a1 0.16502 +- ------------------------------------------------------- +- Root 10 triplet a1 0.999273171 a.u. ( 27.1916181 eV) +- ------------------------------------------------------- ++ Occ. 4 a1 --- Virt. 10 b2 0.12215 ++ Occ. 5 b2 --- Virt. 9 a1 0.97740 ++ Occ. 5 b2 --- Virt. 11 a1 -0.16502 ++ ---------------------------------------------------------------------------- ++ Root 10 triplet a1 0.999273171 a.u. 27.1916 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 -0.45129 +- Occ. 4 a1 --- Virt. 9 a1 -0.18917 +- Occ. 4 a1 --- Virt. 11 a1 -0.18125 +- Occ. 5 b2 --- Virt. 10 b2 -0.85139 ++ Occ. 2 a1 --- Virt. 6 a1 -0.45129 ++ Occ. 4 a1 --- Virt. 9 a1 0.18917 ++ Occ. 4 a1 --- Virt. 11 a1 -0.18125 ++ Occ. 5 b2 --- Virt. 10 b2 0.85139 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926815 +- Excitation energy = 0.267147390082 +- Excited state energy = -76.152590536733 ++ Ground state energy = -76.419737926699 ++ Excitation energy = 0.267147389620 ++ Excited state energy = -76.152590537079 + + +- Task times cpu: 28.1s wall: 28.2s ++ Task times cpu: 18.5s wall: 18.6s + + + NWChem Input Module +@@ -986,6 +974,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1070,64 +1076,75 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 28.1 +- Time prior to 1st pass: 28.1 ++ Time after variat. SCF: 18.6 ++ Time prior to 1st pass: 18.6 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58808 ++ Max. records in memory = 2 Max. records in file = 17697 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94384 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.06D-07 7.63D-12 28.4 +- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 6.71D-08 1.13D-11 28.7 ++ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8 ++ d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0 + + +- Total DFT energy = -76.419737926970 +- One electron energy = -123.023468270435 +- Coulomb energy = 46.835818766090 +- Exchange-Corr. energy = -9.351529805176 ++ Total DFT energy = -76.419737926854 ++ One electron energy = -123.023468265924 ++ Coulomb energy = 46.835818761085 ++ Exchange-Corr. energy = -9.351529804566 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105933 ++ Numeric. integr. density = 10.000001105934 + +- Total iterative time = 0.5s ++ Total iterative time = 0.4s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, -1.4D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1 +- MO Center= -5.2D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422148 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422148 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 8.1D-11, -1.5D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513996 1 O px 7 0.247229 1 O px +@@ -1135,20 +1152,20 @@ + 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.1D-11, 3.2D-24, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -4.0D-13, 7.7D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 4 -0.643967 1 O py 8 -0.494567 1 O py ++ 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 +- MO Center= 1.4D-11, 7.3D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261195 1 O s 17 -0.969306 2 H s +@@ -1156,14 +1173,14 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -5.7D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1172,66 +1189,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.8D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 +- MO Center= -1.6D-13, 5.5D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -2.0D-11, -5.2D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 22 0.381525 3 H s 17 0.381525 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.6D-11, 3.1D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527323 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527323 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= 5.2D-13, 1.3D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -6.2D-12, -9.2D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s +- 10 0.255739 1 O dxx 25 0.248206 3 H pz +- 20 0.248206 2 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -1249,17 +1266,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +@@ -1304,7 +1321,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 100 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -1314,27 +1331,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Estimated peak GA usage is 53075 doubles + Estimated peak MA usage is 1301000 doubles +- Estimated peak DRA usage is 30000 doubles ++ Estimated peak DRA usage is 1800000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -1342,182 +1359,142 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.24E+00 0.10+100 3.0 +- 2 20 0 0.30E-01 0.62E-01 3.0 +- 3 30 3 0.61E-02 0.11E-02 3.0 +- 4 37 7 0.13E-02 0.42E-04 2.2 +- 5 40 10 0.66E-04 0.29E-06 1.2 ++ 1 10 0 0.24E+00 0.10+100 2.0 ++ 2 20 0 0.30E-01 0.62E-01 2.0 ++ 3 30 3 0.61E-02 0.11E-02 2.0 ++ 4 37 7 0.13E-02 0.42E-04 1.5 ++ 5 40 10 0.66E-04 0.29E-06 0.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926854 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.295376754 a.u. ( 8.0376139 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.07629 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.95106 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.63778 YYZ 0.00000 YZZ 0.73751 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.295376754 a.u. 8.0376 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 b2 --- Virt. 6 a1 -0.99951 +- ------------------------------------------------------- +- Root 2 singlet a2 0.369341847 a.u. ( 10.0503073 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24180 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -0.99951 ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369341847 a.u. 10.0503 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99928 +- ------------------------------------------------------- +- Root 3 singlet a1 0.390030371 a.u. ( 10.6132709 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 +- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78259 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 +- Transition Moments ZZZ 3.69654 +- Dipole Oscillator Strength 0.10337 ++ Occ. 5 b2 --- Virt. 7 b1 -0.99928 ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.390030371 a.u. 10.6133 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.63051 ++ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 b1 --- Virt. 7 b1 -0.14371 +- Occ. 4 a1 --- Virt. 6 a1 0.98714 +- ------------------------------------------------------- +- Root 4 singlet b1 0.469576539 a.u. ( 12.7778332 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 -0.14371 ++ Occ. 4 a1 --- Virt. 6 a1 0.98714 ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.469576539 a.u. 12.7778 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 b1 --- Virt. 6 a1 -0.21504 +- Occ. 4 a1 --- Virt. 7 b1 0.97435 +- ------------------------------------------------------- +- Root 5 singlet b1 0.535612101 a.u. ( 14.5747530 eV) +- ------------------------------------------------------- +- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 ++ Occ. 3 b1 --- Virt. 6 a1 -0.21504 ++ Occ. 4 a1 --- Virt. 7 b1 0.97435 ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.535612101 a.u. 14.5748 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 b1 --- Virt. 6 a1 0.97526 +- Occ. 4 a1 --- Virt. 7 b1 0.21256 +- ------------------------------------------------------- +- Root 6 singlet a1 0.663605774 a.u. ( 18.0576396 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.75398 +- Transition Moments XX 2.03689 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.12328 YZ 0.00000 ZZ 0.65306 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.99076 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.90016 YZZ 0.00000 +- Transition Moments ZZZ -3.17499 +- Dipole Oscillator Strength 0.25150 ++ Occ. 3 b1 --- Virt. 6 a1 0.97526 ++ Occ. 4 a1 --- Virt. 7 b1 0.21256 ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.663605774 a.u. 18.0576 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 ++ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 ++ Dipole Oscillator Strength 0.25150 + +- Occ. 2 a1 --- Virt. 6 a1 0.09486 +- Occ. 3 b1 --- Virt. 7 b1 -0.96292 +- Occ. 4 a1 --- Virt. 6 a1 -0.12508 +- Occ. 4 a1 --- Virt. 9 a1 -0.10386 +- Occ. 4 a1 --- Virt. 11 a1 -0.08161 +- Occ. 5 b2 --- Virt. 10 b2 -0.15800 +- ------------------------------------------------------- +- Root 7 singlet a2 0.962306208 a.u. ( 26.1856954 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 0.09486 ++ Occ. 3 b1 --- Virt. 7 b1 0.96292 ++ Occ. 4 a1 --- Virt. 6 a1 0.12508 ++ Occ. 4 a1 --- Virt. 9 a1 0.10386 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08161 ++ Occ. 5 b2 --- Virt. 10 b2 0.15800 ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962306208 a.u. 26.1857 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99956 +- ------------------------------------------------------- +- Root 8 singlet b2 1.010100569 a.u. ( 27.4862467 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.40833 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.11228 ++ Occ. 5 b2 --- Virt. 8 b1 -0.99956 ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.010100569 a.u. 27.4862 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.40833 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 ++ Dipole Oscillator Strength 0.11228 + +- Occ. 5 b2 --- Virt. 9 a1 -0.97219 +- Occ. 5 b2 --- Virt. 11 a1 -0.22508 +- ------------------------------------------------------- +- Root 9 singlet a1 1.020958106 a.u. ( 27.7816954 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 +- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 +- Transition Moments ZZZ -1.63951 +- Dipole Oscillator Strength 0.03593 ++ Occ. 5 b2 --- Virt. 9 a1 0.97219 ++ Occ. 5 b2 --- Virt. 11 a1 -0.22508 ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.020958106 a.u. 27.7817 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.22976 ++ Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113 ++ Dipole Oscillator Strength 0.03593 + +- Occ. 2 a1 --- Virt. 6 a1 -0.93893 +- Occ. 4 a1 --- Virt. 9 a1 -0.13755 +- Occ. 5 b2 --- Virt. 10 b2 -0.30541 +- ------------------------------------------------------- +- Root 10 singlet b1 1.076371535 a.u. ( 29.2895722 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.93893 ++ Occ. 4 a1 --- Virt. 9 a1 -0.13755 ++ Occ. 5 b2 --- Virt. 10 b2 -0.30541 ++ ---------------------------------------------------------------------------- ++ Root 10 singlet b1 1.076371535 a.u. 29.2896 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.47819 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.13748 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 1.33946 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.29917 XYZ 0.00000 XZZ 0.95485 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.16409 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.16409 + +- Occ. 2 a1 --- Virt. 7 b1 0.58185 +- Occ. 3 b1 --- Virt. 9 a1 0.17115 +- Occ. 3 b1 --- Virt. 11 a1 -0.07118 +- Occ. 4 a1 --- Virt. 8 b1 0.78998 ++ Occ. 2 a1 --- Virt. 7 b1 -0.58185 ++ Occ. 3 b1 --- Virt. 9 a1 0.17115 ++ Occ. 3 b1 --- Virt. 11 a1 0.07118 ++ Occ. 4 a1 --- Virt. 8 b1 0.78998 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926970 +- Excitation energy = 0.295376754447 +- Excited state energy = -76.124361172523 ++ Ground state energy = -76.419737926854 ++ Excitation energy = 0.295376754474 ++ Excited state energy = -76.124361172379 + + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -1525,119 +1502,119 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.73E-01 0.10+100 3.0 +- 2 20 0 0.32E-01 0.11E-01 3.0 +- 3 30 3 0.16E-01 0.31E-02 3.0 +- 4 37 7 0.22E-01 0.22E-02 2.2 +- 5 40 8 0.53E-02 0.57E-03 1.2 +- 6 42 9 0.63E-03 0.19E-04 1.0 +- 7 43 10 0.54E-04 0.11E-06 0.7 ++ 1 10 0 0.73E-01 0.10+100 2.0 ++ 2 20 0 0.32E-01 0.11E-01 2.0 ++ 3 30 3 0.16E-01 0.31E-02 2.0 ++ 4 37 7 0.22E-01 0.22E-02 1.5 ++ 5 40 8 0.53E-02 0.57E-03 0.9 ++ 6 42 9 0.63E-03 0.19E-04 0.7 ++ 7 43 10 0.54E-04 0.11E-06 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926854 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.267147049 a.u. ( 7.2694442 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.267147049 a.u. 7.2694 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 0.99846 +- ------------------------------------------------------- +- Root 2 triplet a1 0.344563209 a.u. ( 9.3760460 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 -0.99846 ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.344563209 a.u. 9.3760 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 0.06686 +- Occ. 4 a1 --- Virt. 6 a1 0.99542 +- Occ. 4 a1 --- Virt. 9 a1 -0.05058 +- ------------------------------------------------------- +- Root 3 triplet a2 0.349307772 a.u. ( 9.5051521 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 -0.06686 ++ Occ. 4 a1 --- Virt. 6 a1 -0.99542 ++ Occ. 4 a1 --- Virt. 9 a1 0.05058 ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.349307772 a.u. 9.5052 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 -0.99797 +- ------------------------------------------------------- +- Root 4 triplet b1 0.418901449 a.u. ( 11.3988933 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 0.99797 ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.418901449 a.u. 11.3989 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 -0.24097 +- Occ. 4 a1 --- Virt. 7 b1 -0.96674 +- Occ. 4 a1 --- Virt. 8 b1 -0.06489 +- ------------------------------------------------------- +- Root 5 triplet b1 0.482245154 a.u. ( 13.1225639 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.24097 ++ Occ. 4 a1 --- Virt. 7 b1 -0.96674 ++ Occ. 4 a1 --- Virt. 8 b1 -0.06489 ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.482245154 a.u. 13.1226 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 -0.96696 +- Occ. 3 b1 --- Virt. 9 a1 0.05175 +- Occ. 4 a1 --- Virt. 7 b1 0.24346 +- ------------------------------------------------------- +- Root 6 triplet a1 0.547157754 a.u. ( 14.8889264 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.96696 ++ Occ. 3 b1 --- Virt. 9 a1 0.05175 ++ Occ. 4 a1 --- Virt. 7 b1 0.24346 ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.547157754 a.u. 14.8889 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.05763 +- Occ. 3 b1 --- Virt. 7 b1 0.99063 +- Occ. 3 b1 --- Virt. 8 b1 0.07149 +- Occ. 3 b1 --- Virt. 12 b1 -0.05439 +- Occ. 4 a1 --- Virt. 6 a1 -0.07162 +- ------------------------------------------------------- +- Root 7 triplet a1 0.946720987 a.u. ( 25.7615998 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 -0.05763 ++ Occ. 3 b1 --- Virt. 7 b1 0.99063 ++ Occ. 3 b1 --- Virt. 8 b1 0.07149 ++ Occ. 3 b1 --- Virt. 12 b1 0.05439 ++ Occ. 4 a1 --- Virt. 6 a1 -0.07162 ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.946720987 a.u. 25.7616 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.87385 +- Occ. 2 a1 --- Virt. 9 a1 -0.06323 +- Occ. 3 b1 --- Virt. 7 b1 -0.07834 +- Occ. 3 b1 --- Virt. 8 b1 0.05758 +- Occ. 3 b1 --- Virt. 12 b1 -0.05417 +- Occ. 4 a1 --- Virt. 9 a1 -0.23540 +- Occ. 4 a1 --- Virt. 11 a1 -0.08491 +- Occ. 5 b2 --- Virt. 10 b2 -0.39142 +- ------------------------------------------------------- +- Root 8 triplet a2 0.949754726 a.u. ( 25.8441520 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.87385 ++ Occ. 2 a1 --- Virt. 9 a1 -0.06323 ++ Occ. 3 b1 --- Virt. 7 b1 0.07834 ++ Occ. 3 b1 --- Virt. 8 b1 -0.05758 ++ Occ. 3 b1 --- Virt. 12 b1 -0.05417 ++ Occ. 4 a1 --- Virt. 9 a1 0.23540 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08491 ++ Occ. 5 b2 --- Virt. 10 b2 0.39142 ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949754726 a.u. 25.8442 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99852 +- ------------------------------------------------------- +- Root 9 triplet b2 0.971912378 a.u. ( 26.4470927 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 0.99852 ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.971912378 a.u. 26.4471 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 -0.12215 +- Occ. 5 b2 --- Virt. 9 a1 -0.97740 +- Occ. 5 b2 --- Virt. 11 a1 -0.16502 +- ------------------------------------------------------- +- Root 10 triplet a1 0.999273022 a.u. ( 27.1916140 eV) +- ------------------------------------------------------- ++ Occ. 4 a1 --- Virt. 10 b2 -0.12215 ++ Occ. 5 b2 --- Virt. 9 a1 -0.97740 ++ Occ. 5 b2 --- Virt. 11 a1 0.16502 ++ ---------------------------------------------------------------------------- ++ Root 10 triplet a1 0.999273022 a.u. 27.1916 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.45129 +- Occ. 4 a1 --- Virt. 9 a1 0.18917 +- Occ. 4 a1 --- Virt. 11 a1 0.18125 +- Occ. 5 b2 --- Virt. 10 b2 0.85139 ++ Occ. 2 a1 --- Virt. 6 a1 0.45129 ++ Occ. 4 a1 --- Virt. 9 a1 -0.18917 ++ Occ. 4 a1 --- Virt. 11 a1 0.18125 ++ Occ. 5 b2 --- Virt. 10 b2 -0.85139 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926970 +- Excitation energy = 0.267147048664 +- Excited state energy = -76.152590878305 ++ Ground state energy = -76.419737926854 ++ Excitation energy = 0.267147048686 ++ Excited state energy = -76.152590878168 + + +- Task times cpu: 27.3s wall: 27.4s ++ Task times cpu: 18.4s wall: 18.5s + + + NWChem Input Module +@@ -1652,6 +1629,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1736,100 +1731,111 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 55.5 +- Time prior to 1st pass: 55.5 ++ Time after variat. SCF: 37.0 ++ Time prior to 1st pass: 37.0 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 17697 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94384 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.17D-08 9.43D-14 55.8 +- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 7.62D-09 1.60D-13 56.0 ++ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2 ++ d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4 + + +- Total DFT energy = -76.419737926971 +- One electron energy = -123.023474430090 +- Coulomb energy = 46.835825759709 +- Exchange-Corr. energy = -9.351530639141 ++ Total DFT energy = -76.419737926855 ++ One electron energy = -123.023474430511 ++ Coulomb energy = 46.835825760308 ++ Exchange-Corr. energy = -9.351530639204 + Nuclear repulsion energy = 9.119441382552 + + Numeric. integr. density = 10.000001105934 + +- Total iterative time = 0.5s ++ Total iterative time = 0.4s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, 1.1D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.1D-11, -8.1D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 7.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.8D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -2.0D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= 2.2D-11, 6.9D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -6.8D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1838,66 +1844,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.9D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -1.4D-13, 8.2D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -2.0D-11, -7.8D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -3.4D-12, 1.5D-23, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 1.3D-11, 4.2D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= 1.9D-12, -2.6D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 19 -0.350698 2 H py +- 24 0.350698 3 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -5.9D-12, -9.8D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -1915,17 +1921,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 +- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +@@ -1970,7 +1976,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 100 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -1980,26 +1986,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 89300 doubles ++ Estimated peak GA usage is 2369300 doubles + Estimated peak MA usage is 57600 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2007,166 +2013,130 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.44E+00 0.10+100 2.7 +- 2 27 0 0.52E-01 0.53E-01 4.8 +- 3 45 1 0.12E-01 0.86E-03 4.7 +- 4 61 4 0.24E-02 0.19E-04 4.3 +- 5 71 7 0.40E-03 0.55E-06 2.8 +- 6 75 9 0.66E-04 0.13E-07 1.4 ++ 1 9 0 0.44E+00 0.10+100 1.8 ++ 2 27 0 0.52E-01 0.53E-01 3.3 ++ 3 45 1 0.12E-01 0.86E-03 3.2 ++ 4 61 4 0.24E-02 0.19E-04 2.9 ++ 5 71 7 0.40E-03 0.55E-06 2.0 ++ 6 75 9 0.66E-04 0.13E-07 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.294221000 a.u. ( 8.0061642 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.294221000 a.u. 8.0062 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.60959 YYZ 0.00000 YZZ -0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 b2 --- Virt. 6 a1 1.00002 X +- ------------------------------------------------------- +- Root 2 singlet a2 0.369097182 a.u. ( 10.0436496 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369097182 a.u. 10.0436 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X +- ------------------------------------------------------- +- Root 3 singlet a1 0.387064420 a.u. ( 10.5325632 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 +- Transition Moments XX 0.62350 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 +- Transition Moments ZZZ -3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 b2 --- Virt. 7 b1 0.99936 X ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.387064420 a.u. 10.5326 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 ++ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X +- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X +- ------------------------------------------------------- +- Root 4 singlet b1 0.466992132 a.u. ( 12.7075079 eV) +- ------------------------------------------------------- +- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51687 XYZ 0.00000 XZZ -1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Occ. 3 b1 --- Virt. 7 b1 0.11875 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.466992132 a.u. 12.7075 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 b1 --- Virt. 6 a1 0.19330 X +- Occ. 4 a1 --- Virt. 7 b1 0.98016 X +- ------------------------------------------------------- +- Root 5 singlet b1 0.533227391 a.u. ( 14.5098617 eV) +- ------------------------------------------------------- +- Transition Moments X -1.05196 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330 ++ Occ. 3 b1 --- Virt. 6 a1 0.19330 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.533227391 a.u. 14.5099 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.05196 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -7.34419 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -1.45603 XYZ 0.00000 XZZ -2.57081 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.39338 ++ Dipole Oscillator Strength 0.39338 + +- Occ. 3 b1 --- Virt. 6 a1 -0.98069 X +- Occ. 4 a1 --- Virt. 7 b1 0.19253 X +- ------------------------------------------------------- +- Root 6 singlet a1 0.652737975 a.u. ( 17.7619116 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.68471 +- Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.81222 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.83325 YZZ 0.00000 +- Transition Moments ZZZ -2.91254 +- Dipole Oscillator Strength 0.20401 ++ Occ. 3 b1 --- Virt. 6 a1 0.98069 X ++ Occ. 4 a1 --- Virt. 7 b1 0.19253 X ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.652737975 a.u. 17.7619 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.68471 ++ Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 ++ Dipole Oscillator Strength 0.20401 + +- Occ. 2 a1 --- Virt. 6 a1 0.07438 X +- Occ. 3 b1 --- Virt. 7 b1 0.97814 X +- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X +- Occ. 4 a1 --- Virt. 9 a1 0.08439 X +- Occ. 4 a1 --- Virt. 11 a1 -0.06625 X +- Occ. 5 b2 --- Virt. 10 b2 -0.12788 X +- ------------------------------------------------------- +- Root 7 singlet a2 0.962204477 a.u. ( 26.1829271 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.41976 XZ 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 0.07438 X ++ Occ. 3 b1 --- Virt. 7 b1 0.97814 X ++ Occ. 4 a1 --- Virt. 6 a1 0.11134 X ++ Occ. 4 a1 --- Virt. 9 a1 0.08439 X ++ Occ. 4 a1 --- Virt. 11 a1 -0.06625 X ++ Occ. 5 b2 --- Virt. 10 b2 0.12788 X ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962204477 a.u. 26.1829 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.19957 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99958 X +- ------------------------------------------------------- +- Root 8 singlet b2 1.009123499 a.u. ( 27.4596592 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.10406 ++ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.009123499 a.u. 27.4597 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.39330 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000 ++ Dipole Oscillator Strength 0.10406 + +- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X +- Occ. 5 b2 --- Virt. 11 a1 0.21394 X +- ------------------------------------------------------- +- Root 9 singlet a1 1.018624616 a.u. ( 27.7181979 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.22039 +- Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.93141 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.50865 YZZ 0.00000 +- Transition Moments ZZZ 1.56142 +- Dipole Oscillator Strength 0.03298 ++ Occ. 5 b2 --- Virt. 9 a1 0.97515 X ++ Occ. 5 b2 --- Virt. 11 a1 -0.21394 X ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.018624616 a.u. 27.7182 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.22039 ++ Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718 ++ Dipole Oscillator Strength 0.03298 + +- Occ. 2 a1 --- Virt. 6 a1 0.94922 X +- Occ. 4 a1 --- Virt. 9 a1 -0.12842 X +- Occ. 5 b2 --- Virt. 10 b2 0.27970 X ++ Occ. 2 a1 --- Virt. 6 a1 0.94922 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.12842 X ++ Occ. 5 b2 --- Virt. 10 b2 -0.27970 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.294221000360 +- Excited state energy = -76.125516926611 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.294221000398 ++ Excited state energy = -76.125516926457 + + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2174,109 +2144,109 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.13E+00 0.10+100 2.6 +- 2 27 0 0.67E-01 0.14E-01 4.7 +- 3 45 0 0.26E-01 0.64E-02 5.0 +- 4 62 4 0.56E-02 0.24E-03 4.8 +- 5 72 7 0.65E-03 0.75E-05 3.0 +- 6 76 8 0.14E-03 0.32E-07 1.5 +- 7 78 9 0.43E-04 0.10E-08 1.0 ++ 1 9 0 0.13E+00 0.10+100 1.8 ++ 2 27 0 0.67E-01 0.14E-01 3.2 ++ 3 45 0 0.26E-01 0.64E-02 3.2 ++ 4 62 4 0.56E-02 0.24E-03 3.1 ++ 5 72 7 0.65E-03 0.75E-05 2.0 ++ 6 76 8 0.14E-03 0.32E-07 1.0 ++ 7 78 9 0.43E-04 0.10E-08 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.265905120 a.u. ( 7.2356495 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.265905120 a.u. 7.2356 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 0.99896 X +- ------------------------------------------------------- +- Root 2 triplet a1 0.342027715 a.u. ( 9.3070516 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 -0.99896 X ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.342027715 a.u. 9.3071 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X +- Occ. 4 a1 --- Virt. 6 a1 0.99528 X +- Occ. 4 a1 --- Virt. 9 a1 0.05540 X +- ------------------------------------------------------- +- Root 3 triplet a2 0.348121083 a.u. ( 9.4728607 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 0.07910 X ++ Occ. 4 a1 --- Virt. 6 a1 0.99528 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.05540 X ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.348121083 a.u. 9.4729 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 -0.99830 X +- ------------------------------------------------------- +- Root 4 triplet b1 0.415497570 a.u. ( 11.3062689 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.415497570 a.u. 11.3063 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.26602 X +- Occ. 4 a1 --- Virt. 7 b1 -0.96114 X +- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X +- ------------------------------------------------------- +- Root 5 triplet b1 0.480288082 a.u. ( 13.0693092 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 0.26602 X ++ Occ. 4 a1 --- Virt. 7 b1 0.96114 X ++ Occ. 4 a1 --- Virt. 8 b1 0.06943 X ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.480288082 a.u. 13.0693 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.96099 X +- Occ. 3 b1 --- Virt. 9 a1 0.05448 X +- Occ. 4 a1 --- Virt. 7 b1 0.26744 X +- ------------------------------------------------------- +- Root 6 triplet a1 0.542223017 a.u. ( 14.7546453 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 0.96099 X ++ Occ. 3 b1 --- Virt. 9 a1 -0.05448 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.26744 X ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.542223017 a.u. 14.7546 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.06283 X +- Occ. 3 b1 --- Virt. 7 b1 -0.99025 X +- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X +- Occ. 3 b1 --- Virt. 12 b1 0.05866 X +- Occ. 4 a1 --- Virt. 6 a1 -0.08307 X +- ------------------------------------------------------- +- Root 7 triplet a1 0.942023329 a.u. ( 25.6337700 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.06283 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X ++ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X ++ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X ++ Occ. 4 a1 --- Virt. 6 a1 0.08307 X ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.942023329 a.u. 25.6338 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.84757 X +- Occ. 2 a1 --- Virt. 9 a1 0.06565 X +- Occ. 3 b1 --- Virt. 7 b1 0.08711 X +- Occ. 3 b1 --- Virt. 8 b1 -0.07050 X +- Occ. 3 b1 --- Virt. 12 b1 0.05956 X +- Occ. 4 a1 --- Virt. 9 a1 0.26129 X +- Occ. 4 a1 --- Virt. 11 a1 -0.09677 X +- Occ. 5 b2 --- Virt. 10 b2 -0.42574 X +- ------------------------------------------------------- +- Root 8 triplet a2 0.949236740 a.u. ( 25.8300569 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 -0.84757 X ++ Occ. 2 a1 --- Virt. 9 a1 0.06565 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.08711 X ++ Occ. 3 b1 --- Virt. 8 b1 0.07050 X ++ Occ. 3 b1 --- Virt. 12 b1 0.05956 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.26129 X ++ Occ. 4 a1 --- Virt. 11 a1 0.09677 X ++ Occ. 5 b2 --- Virt. 10 b2 -0.42574 X ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949236740 a.u. 25.8301 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X +- ------------------------------------------------------- +- Root 9 triplet b2 0.970542370 a.u. ( 26.4098129 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.970542370 a.u. 26.4098 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 0.12892 X +- Occ. 5 b2 --- Virt. 9 a1 -0.97615 X +- Occ. 5 b2 --- Virt. 11 a1 0.16889 X ++ Occ. 4 a1 --- Virt. 10 b2 -0.12892 X ++ Occ. 5 b2 --- Virt. 9 a1 -0.97615 X ++ Occ. 5 b2 --- Virt. 11 a1 0.16889 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.265905119631 +- Excited state energy = -76.153832807340 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.265905119664 ++ Excited state energy = -76.153832807191 + + +- Task times cpu: 44.0s wall: 44.1s ++ Task times cpu: 29.8s wall: 29.9s + + + NWChem Input Module +@@ -2291,6 +2261,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -2375,100 +2363,111 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 99.5 +- Time prior to 1st pass: 99.5 ++ Time after variat. SCF: 66.8 ++ Time prior to 1st pass: 66.8 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 17697 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94384 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 8.23D-10 4.32D-16 99.8 +- d= 0,ls=0.0,diis 2 -76.4197379270 1.42D-13 5.09D-10 6.62D-16 100.0 ++ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0 ++ d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2 + + +- Total DFT energy = -76.419737926971 +- One electron energy = -123.023475209748 +- Coulomb energy = 46.835826645279 +- Exchange-Corr. energy = -9.351530745054 ++ Total DFT energy = -76.419737926855 ++ One electron energy = -123.023475209758 ++ Coulomb energy = 46.835826645412 ++ Exchange-Corr. energy = -9.351530745061 + Nuclear repulsion energy = 9.119441382552 + + Numeric. integr. density = 10.000001105934 + +- Total iterative time = 0.5s ++ Total iterative time = 0.4s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, 9.4D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.4D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 8.2D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -2.4D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552653 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -6.6D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 4 -0.643967 1 O py 8 -0.494567 1 O py ++ 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= -1.8D-11, -1.7D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 22 0.969306 3 H s +- 17 0.969306 2 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -3.7D-12, 7.1D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= -5.1D-12, 1.7D-23, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -2477,66 +2476,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= 1.2D-11, -3.3D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 17 0.601436 2 H s +- 22 0.601436 3 H s 16 -0.566894 2 H s +- 21 -0.566894 3 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 18 -0.164396 2 H px 23 0.164396 3 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -2.5D-13, 6.9D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= 1.3D-12, -6.5D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 17 0.381525 2 H s 22 0.381525 3 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -3.1D-12, 1.2D-23, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= -2.9D-12, 3.2D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s +- 9 -0.990461 1 O pz 22 -0.770199 3 H s +- 17 -0.770199 2 H s 10 -0.625764 1 O dxx ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= -1.6D-12, -2.2D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= 1.0D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s + 10 0.255739 1 O dxx 20 0.248206 2 H pz + 25 0.248206 3 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -2554,17 +2553,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +@@ -2609,7 +2608,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 100 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -2619,26 +2618,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Estimated peak GA usage is 49500 doubles + Estimated peak MA usage is 1307600 doubles +- Estimated peak DRA usage is 40000 doubles ++ Estimated peak DRA usage is 2320000 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2646,166 +2645,130 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.44E+00 0.10+100 2.8 +- 2 27 0 0.52E-01 0.53E-01 5.1 +- 3 45 1 0.12E-01 0.86E-03 5.1 +- 4 61 4 0.24E-02 0.19E-04 4.6 +- 5 71 7 0.40E-03 0.55E-06 3.1 +- 6 75 9 0.66E-04 0.13E-07 1.6 ++ 1 9 0 0.44E+00 0.10+100 1.8 ++ 2 27 0 0.52E-01 0.53E-01 3.3 ++ 3 45 1 0.12E-01 0.86E-03 3.4 ++ 4 61 4 0.24E-02 0.19E-04 3.2 ++ 5 71 7 0.40E-03 0.55E-06 2.3 ++ 6 75 9 0.66E-04 0.13E-07 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.294220998 a.u. ( 8.0061641 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.60959 YYZ 0.00000 YZZ 0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.294220998 a.u. 8.0062 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26890 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 b2 --- Virt. 6 a1 1.00002 X +- ------------------------------------------------------- +- Root 2 singlet a2 0.369097181 a.u. ( 10.0436496 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369097181 a.u. 10.0436 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X +- ------------------------------------------------------- +- Root 3 singlet a1 0.387064418 a.u. ( 10.5325632 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 +- Transition Moments XX -0.62350 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 +- Transition Moments ZZZ 3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 b2 --- Virt. 7 b1 0.99936 X ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.387064418 a.u. 10.5326 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 ++ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X +- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X +- ------------------------------------------------------- +- Root 4 singlet b1 0.466992131 a.u. ( 12.7075079 eV) +- ------------------------------------------------------- +- Transition Moments X 0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528 ++ Occ. 3 b1 --- Virt. 7 b1 0.11875 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.466992131 a.u. 12.7075 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.51687 XYZ 0.00000 XZZ 1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 b1 --- Virt. 6 a1 -0.19330 X +- Occ. 4 a1 --- Virt. 7 b1 -0.98016 X +- ------------------------------------------------------- +- Root 5 singlet b1 0.533227389 a.u. ( 14.5098617 eV) +- ------------------------------------------------------- +- Transition Moments X 1.05196 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.34419 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.45603 XYZ 0.00000 XZZ 2.57081 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.39338 ++ Occ. 3 b1 --- Virt. 6 a1 0.19330 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.533227389 a.u. 14.5099 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -1.05196 Y 0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.39338 + +- Occ. 3 b1 --- Virt. 6 a1 0.98069 X +- Occ. 4 a1 --- Virt. 7 b1 -0.19253 X +- ------------------------------------------------------- +- Root 6 singlet a1 0.652737974 a.u. ( 17.7619116 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.68471 +- Transition Moments XX -1.92244 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.81222 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.83325 YZZ 0.00000 +- Transition Moments ZZZ 2.91254 +- Dipole Oscillator Strength 0.20401 ++ Occ. 3 b1 --- Virt. 6 a1 -0.98069 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.19253 X ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.652737974 a.u. 17.7619 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.68471 ++ Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365 ++ Dipole Oscillator Strength 0.20401 + +- Occ. 2 a1 --- Virt. 6 a1 -0.07438 X +- Occ. 3 b1 --- Virt. 7 b1 0.97814 X +- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X +- Occ. 4 a1 --- Virt. 9 a1 -0.08439 X +- Occ. 4 a1 --- Virt. 11 a1 0.06625 X +- Occ. 5 b2 --- Virt. 10 b2 0.12788 X +- ------------------------------------------------------- +- Root 7 singlet a2 0.962204475 a.u. ( 26.1829271 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 -0.07438 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.97814 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.11134 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.08439 X ++ Occ. 4 a1 --- Virt. 11 a1 0.06625 X ++ Occ. 5 b2 --- Virt. 10 b2 -0.12788 X ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962204475 a.u. 26.1829 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.19957 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99958 X +- ------------------------------------------------------- +- Root 8 singlet b2 1.009123498 a.u. ( 27.4596592 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.10406 ++ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.009123498 a.u. 27.4597 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.39330 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000 ++ Dipole Oscillator Strength 0.10406 + +- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X +- Occ. 5 b2 --- Virt. 11 a1 0.21394 X +- ------------------------------------------------------- +- Root 9 singlet a1 1.018624614 a.u. ( 27.7181978 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.22039 +- Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.18701 YZ 0.00000 ZZ 0.47718 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.93141 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.50865 YZZ 0.00000 +- Transition Moments ZZZ -1.56142 +- Dipole Oscillator Strength 0.03298 ++ Occ. 5 b2 --- Virt. 9 a1 -0.97515 X ++ Occ. 5 b2 --- Virt. 11 a1 0.21394 X ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.018624614 a.u. 27.7182 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z 0.22039 ++ Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 ++ Dipole Oscillator Strength 0.03298 + +- Occ. 2 a1 --- Virt. 6 a1 -0.94922 X +- Occ. 4 a1 --- Virt. 9 a1 0.12842 X +- Occ. 5 b2 --- Virt. 10 b2 -0.27970 X ++ Occ. 2 a1 --- Virt. 6 a1 -0.94922 X ++ Occ. 4 a1 --- Virt. 9 a1 0.12842 X ++ Occ. 5 b2 --- Virt. 10 b2 0.27970 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.294220998303 +- Excited state energy = -76.125516928667 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.294220998343 ++ Excited state energy = -76.125516928512 + + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2813,109 +2776,115 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.13E+00 0.10+100 2.8 +- 2 27 0 0.67E-01 0.14E-01 5.0 +- 3 45 0 0.26E-01 0.64E-02 5.1 +- 4 62 4 0.56E-02 0.24E-03 4.8 +- 5 72 7 0.65E-03 0.75E-05 3.1 +- 6 76 8 0.14E-03 0.32E-07 1.6 +- 7 78 9 0.43E-04 0.10E-08 1.1 ++ 1 9 0 0.13E+00 0.10+100 1.8 ++ 2 27 0 0.67E-01 0.14E-01 3.3 ++ 3 45 0 0.26E-01 0.64E-02 3.4 ++ 4 62 4 0.56E-02 0.24E-03 3.3 ++ 5 72 7 0.65E-03 0.75E-05 2.3 ++ 6 76 8 0.14E-03 0.32E-07 1.3 ++ 7 78 9 0.43E-04 0.10E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.265905118 a.u. ( 7.2356495 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.265905118 a.u. 7.2356 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 0.99896 X +- ------------------------------------------------------- +- Root 2 triplet a1 0.342027714 a.u. ( 9.3070516 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 0.99896 X ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.342027714 a.u. 9.3071 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X +- Occ. 4 a1 --- Virt. 6 a1 0.99528 X +- Occ. 4 a1 --- Virt. 9 a1 -0.05540 X +- ------------------------------------------------------- +- Root 3 triplet a2 0.348121082 a.u. ( 9.4728606 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 -0.07910 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.99528 X ++ Occ. 4 a1 --- Virt. 9 a1 0.05540 X ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.348121082 a.u. 9.4729 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 0.99830 X +- ------------------------------------------------------- +- Root 4 triplet b1 0.415497569 a.u. ( 11.3062689 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.415497569 a.u. 11.3063 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 -0.26602 X +- Occ. 4 a1 --- Virt. 7 b1 0.96114 X +- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X +- ------------------------------------------------------- +- Root 5 triplet b1 0.480288080 a.u. ( 13.0693092 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.26602 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.96114 X ++ Occ. 4 a1 --- Virt. 8 b1 -0.06943 X ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.480288080 a.u. 13.0693 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.96099 X +- Occ. 3 b1 --- Virt. 9 a1 -0.05448 X +- Occ. 4 a1 --- Virt. 7 b1 0.26744 X +- ------------------------------------------------------- +- Root 6 triplet a1 0.542223015 a.u. ( 14.7546452 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.96099 X ++ Occ. 3 b1 --- Virt. 9 a1 0.05448 X ++ Occ. 4 a1 --- Virt. 7 b1 0.26744 X ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.542223015 a.u. 14.7546 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.06283 X +- Occ. 3 b1 --- Virt. 7 b1 0.99025 X +- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X +- Occ. 3 b1 --- Virt. 12 b1 0.05866 X +- Occ. 4 a1 --- Virt. 6 a1 0.08307 X +- ------------------------------------------------------- +- Root 7 triplet a1 0.942023328 a.u. ( 25.6337699 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.06283 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X ++ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X ++ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X ++ Occ. 4 a1 --- Virt. 6 a1 0.08307 X ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.942023328 a.u. 25.6338 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 -0.84757 X +- Occ. 2 a1 --- Virt. 9 a1 0.06565 X +- Occ. 3 b1 --- Virt. 7 b1 0.08711 X +- Occ. 3 b1 --- Virt. 8 b1 0.07050 X +- Occ. 3 b1 --- Virt. 12 b1 -0.05956 X +- Occ. 4 a1 --- Virt. 9 a1 -0.26129 X +- Occ. 4 a1 --- Virt. 11 a1 0.09677 X +- Occ. 5 b2 --- Virt. 10 b2 0.42574 X +- ------------------------------------------------------- +- Root 8 triplet a2 0.949236738 a.u. ( 25.8300569 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.84757 X ++ Occ. 2 a1 --- Virt. 9 a1 -0.06565 X ++ Occ. 3 b1 --- Virt. 7 b1 0.08711 X ++ Occ. 3 b1 --- Virt. 8 b1 -0.07050 X ++ Occ. 3 b1 --- Virt. 12 b1 -0.05956 X ++ Occ. 4 a1 --- Virt. 9 a1 0.26129 X ++ Occ. 4 a1 --- Virt. 11 a1 -0.09677 X ++ Occ. 5 b2 --- Virt. 10 b2 0.42574 X ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949236738 a.u. 25.8301 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X +- ------------------------------------------------------- +- Root 9 triplet b2 0.970542369 a.u. ( 26.4098128 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.970542369 a.u. 26.4098 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 -0.12892 X +- Occ. 5 b2 --- Virt. 9 a1 0.97615 X +- Occ. 5 b2 --- Virt. 11 a1 -0.16889 X ++ Occ. 4 a1 --- Virt. 10 b2 0.12892 X ++ Occ. 5 b2 --- Virt. 9 a1 0.97615 X ++ Occ. 5 b2 --- Virt. 11 a1 -0.16889 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.265905117594 +- Excited state energy = -76.153832809377 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.265905117629 ++ Excited state energy = -76.153832809226 + + +- Task times cpu: 46.4s wall: 46.5s ++ Task times cpu: 32.2s wall: 32.5s ++ ++ ++ NWChem Input Module ++ ------------------- ++ ++ + Summary of allocated global arrays + ----------------------------------- + No active global arrays +@@ -2926,11 +2895,12 @@ + ------------------------------ + + create destroy get put acc scatter gather read&inc +-calls: 1.03e+05 1.03e+05 1.53e+06 4.68e+05 9.08e+05 2194 0 0 +-number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +-bytes total: 7.61e+08 2.39e+08 5.29e+08 1.10e+07 0.00e+00 0.00e+00 ++calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263 ++number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 ++bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+04 + bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +-Max memory consumed for GA by this process: 914400 bytes ++Max memory consumed for GA by this process: 14594400 bytes ++ + MA_summarize_allocated_blocks: starting scan ... + MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks + MA usage statistics: +@@ -2939,20 +2909,13 @@ + heap stack + ---- ----- + current number of blocks 0 0 +- maximum number of blocks 24 48 ++ maximum number of blocks 24 51 + current total bytes 0 0 +- maximum total bytes 3322960 22510568 +- maximum total K-bytes 3323 22511 ++ maximum total bytes 3323664 22510872 ++ maximum total K-bytes 3324 22511 + maximum total M-bytes 4 23 + + +- NWChem Input Module +- ------------------- +- +- +- +- +- + CITATION + -------- + Please cite the following reference when publishing +@@ -2966,20 +2929,25 @@ + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + +- AUTHORS & CONTRIBUTORS +- ---------------------- +- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, +- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, +- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, +- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, +- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, +- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, +- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, +- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, +- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, +- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, +- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, +- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, +- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. ++ AUTHORS ++ ------- ++ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, ++ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, ++ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, ++ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, ++ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, ++ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, ++ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, ++ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, ++ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, ++ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, ++ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, ++ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, ++ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, ++ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, ++ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, ++ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, ++ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, ++ A. T. Wong, Z. Zhang. + +- Total times cpu: 145.8s wall: 146.3s ++ Total times cpu: 98.9s wall: 99.5s +Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw +=================================================================== +--- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27754) ++++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27755) +@@ -33,7 +33,7 @@ + cis + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -43,7 +43,7 @@ + algorithm 3 + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -51,7 +51,7 @@ + tddft + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +@@ -60,7 +60,7 @@ + algorithm 3 + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out +=================================================================== +--- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27754) ++++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27755) +@@ -76,7 +76,7 @@ + + + +- Northwest Computational Chemistry Package (NWChem) 6.0 ++ Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + +@@ -84,7 +84,7 @@ + Pacific Northwest National Laboratory + Richland, WA 99352 + +- Copyright (c) 1994-2010 ++ Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + +@@ -109,29 +109,31 @@ + Job information + --------------- + +- hostname = arcen +- program = ../../../bin/LINUX64/nwchem +- date = Thu Jan 27 22:06:54 2011 ++ hostname = moser ++ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem ++ date = Tue Oct 20 13:03:23 2015 + +- compiled = Thu_Jan_27_18:50:29_2011 +- source = /home/d3y133/nwchem-dev/nwchem-r19858M +- nwchem branch = Development +- input = tddft_h2o_uhf_mxvc20.nw +- prefix = tddft_h2o_dat. +- data base = ./tddft_h2o_dat.db +- status = startup +- nproc = 1 +- time left = -1s ++ compiled = Tue_Oct_20_12:33:43_2015 ++ source = /home/edo/nwchem-6.6 ++ nwchem branch = 6.6 ++ nwchem revision = 27746 ++ ga revision = 10594 ++ input = tddft_h2o_uhf_mxvc20.nw ++ prefix = tddft_h2o_dat. ++ data base = ./tddft_h2o_dat.db ++ status = startup ++ nproc = 3 ++ time left = -1s + + + + Memory information + ------------------ + +- heap = 16384001 doubles = 125.0 Mbytes +- stack = 16384001 doubles = 125.0 Mbytes +- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) +- total = 65536002 doubles = 500.0 Mbytes ++ heap = 13107196 doubles = 100.0 Mbytes ++ stack = 13107201 doubles = 100.0 Mbytes ++ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) ++ total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + +@@ -247,9 +249,6 @@ + + + +- library name resolved from: .nwchemrc +- library file name is: +- + Basis "ao basis" -> "" (cartesian) + ----- + O (Oxygen) +@@ -307,6 +306,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -423,58 +440,72 @@ + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58808 ++ Max. records in memory = 2 Max. records in file = 5898 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31461 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.3831022177 -8.55D+01 1.50D-02 9.41D-02 0.5 ++ d= 0,ls=0.0,diis 1 -76.3831021016 -8.55D+01 1.50D-02 9.41D-02 0.3 + 1.50D-02 9.41D-02 +- d= 0,ls=0.0,diis 2 -76.3778073818 5.29D-03 7.49D-03 1.18D-01 0.9 ++ d= 0,ls=0.0,diis 2 -76.3778069945 5.30D-03 7.49D-03 1.18D-01 0.4 + 7.49D-03 1.18D-01 +- d= 0,ls=0.0,diis 3 -76.4187589929 -4.10D-02 9.56D-04 2.80D-03 1.2 ++ d= 0,ls=0.0,diis 3 -76.4187589585 -4.10D-02 9.56D-04 2.80D-03 0.5 + 9.56D-04 2.80D-03 +- d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 1.6 ++ d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 0.6 + 8.93D-05 2.19D-05 +- d= 0,ls=0.0,diis 5 -76.4197379181 -8.51D-06 4.06D-06 1.92D-08 1.9 +- 4.06D-06 1.92D-08 +- d= 0,ls=0.0,diis 6 -76.4197379267 -8.58D-09 6.85D-07 3.05D-10 2.3 ++ d= 0,ls=0.0,diis 5 -76.4197379183 -8.51D-06 4.06D-06 1.93D-08 0.7 ++ 4.06D-06 1.93D-08 ++ d= 0,ls=0.0,diis 6 -76.4197379269 -8.59D-09 6.85D-07 3.05D-10 0.8 + 6.85D-07 3.05D-10 + + +- Total DFT energy = -76.419737926688 +- One electron energy = -123.023412212932 +- Coulomb energy = 46.835755827544 +- Exchange-Corr. energy = -9.351522923852 ++ Total DFT energy = -76.419737926905 ++ One electron energy = -123.023412158315 ++ Coulomb energy = 46.835755765310 ++ Exchange-Corr. energy = -9.351522916451 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105931 ++ Numeric. integr. density = 10.000001106414 + +- Total iterative time = 2.2s ++ Total iterative time = 0.7s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, -1.6D-15, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -3.5D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 +- MO Center= -3.3D-18, 3.9D-29, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.4D-10, 2.0D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422149 1 O s +@@ -482,43 +513,43 @@ + 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 +- MO Center= 2.7D-11, -3.2D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -2.3D-10, -3.4D-21, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513997 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513997 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 +- MO Center= -1.0D-12, -1.3D-12, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 7.3D-11, 2.1D-11, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 +- MO Center= -6.3D-13, 1.0D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -2.0D-13, -4.2D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 +- MO Center= 3.2D-12, 3.0D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 9.0D-10, 5.0D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261194 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469997 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261194 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469997 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 +- MO Center= -4.7D-11, 3.4D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -9.4D-10, 4.3D-13, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.7D-10, 1.2D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 8.1D-10, 1.7D-12, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -527,108 +558,108 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 +- MO Center= -3.3D-10, -1.3D-12, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -7.8D-10, 4.2D-12, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647808 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566893 3 H s +- 16 0.566893 2 H s 9 -0.558050 1 O pz ++ 5 0.647808 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566893 2 H s ++ 21 0.566893 3 H s 9 -0.558050 1 O pz + 10 0.262150 1 O dxx 6 0.238810 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 +- MO Center= -2.9D-13, -3.0D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 3.1D-12, 3.5D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 +- MO Center= -1.2D-11, 3.1D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= 6.6D-12, -2.4D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350168 1 O s 2 -0.816729 1 O s + 9 0.807031 1 O pz 5 -0.529853 1 O pz +- 21 0.502430 3 H s 16 0.502430 2 H s +- 22 -0.381526 3 H s 17 -0.381526 2 H s ++ 16 0.502430 2 H s 21 0.502430 3 H s ++ 17 -0.381526 2 H s 22 -0.381526 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.5D-11, 5.7D-14, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 1.9D-10, 6.3D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152362 2 H s +- 21 -0.152362 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152362 2 H s ++ 21 0.152362 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 2.1D-11, 1.7D-12, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.6D-10, -1.3D-11, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527322 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -5.8D-12, 4.0D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 3.5D-11, -6.8D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -2.4D-14, 1.6D-13, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -3.8D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323895 1 O s +- 10 -0.255740 1 O dxx 25 -0.248205 3 H pz +- 20 -0.248205 2 H pz 13 -0.245550 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323895 1 O s ++ 10 0.255740 1 O dxx 20 0.248205 2 H pz ++ 25 0.248205 3 H pz 13 0.245550 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.4D-13, -2.1D-15, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -3.8D-13, -1.1D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 +- MO Center= -5.5D-11, -1.6D-12, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.4D-10, 1.9D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422149 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422149 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 +- MO Center= 8.3D-11, -2.6D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -2.3D-10, -3.6D-21, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513997 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513997 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 +- MO Center= -1.1D-11, -1.1D-23, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 7.3D-11, 2.2D-11, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 +- MO Center= -9.0D-13, 1.3D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= 2.6D-13, -4.1D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 +- MO Center= -3.1D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -8.4D-17, 4.5D-12, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261194 1 O s 17 -0.969306 2 H s +@@ -636,82 +667,82 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 +- MO Center= -3.8D-11, 5.1D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 4.2D-12, 4.7D-13, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.2D-10, 1.4D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 5.9D-10, 1.8D-12, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 +- MO Center= -3.8D-10, 2.1D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -6.2D-10, 7.9D-12, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647808 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566893 3 H s +- 16 0.566893 2 H s 9 -0.558050 1 O pz ++ 5 0.647808 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566893 2 H s ++ 21 0.566893 3 H s 9 -0.558050 1 O pz + 10 0.262150 1 O dxx 6 0.238810 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 +- MO Center= -1.2D-13, -2.9D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 3.3D-12, 9.5D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 +- MO Center= -1.8D-11, 2.8D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= 6.1D-12, -7.8D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350168 1 O s 2 -0.816729 1 O s + 9 0.807031 1 O pz 5 -0.529853 1 O pz +- 21 0.502430 3 H s 16 0.502430 2 H s +- 22 -0.381526 3 H s 17 -0.381526 2 H s ++ 16 0.502430 2 H s 21 0.502430 3 H s ++ 17 -0.381526 2 H s 22 -0.381526 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.6D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -3.0D-11, -4.0D-22, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 1.795569 1 O px 22 0.963662 3 H s +- 17 -0.963662 2 H s 3 -0.864461 1 O px +- 12 -0.157552 1 O dxz 21 0.152362 3 H s +- 16 -0.152362 2 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152362 2 H s ++ 21 0.152362 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 2.5D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 1.0D-12, -1.2D-11, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527322 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527322 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -2.2D-12, -8.8D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 1.8D-11, -1.1D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 1.177966 1 O dxy 24 -0.350698 3 H py +- 19 0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -6.6D-12, -6.8D-17, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -1.2D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323895 1 O s +- 10 0.255740 1 O dxx 25 0.248205 3 H pz +- 20 0.248205 2 H pz 13 0.245550 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255740 1 O dxx 20 0.248205 2 H pz ++ 25 0.248205 3 H pz 13 0.245550 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -753,21 +784,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 +- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -808,7 +839,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 200 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -818,27 +849,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 325750 doubles ++ Estimated peak GA usage is 3805750 doubles + Estimated peak MA usage is 51000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 2 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 5 6 b2 0.06535 -0.29196 9.72 +- 3 2 4 6 a1 0.06535 -0.37102 11.87 +- 4 1 4 6 a1 0.06535 -0.37102 11.87 +- 5 1 5 7 a2 0.15123 -0.29196 12.06 +- 6 2 5 7 a2 0.15123 -0.29196 12.06 +- 7 1 4 7 b1 0.15123 -0.37102 14.21 +- 8 2 4 7 b1 0.15123 -0.37102 14.21 +- 9 2 3 6 b1 0.06535 -0.51498 15.79 +- 10 1 3 6 b1 0.06535 -0.51498 15.79 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 2 5 6 b2 -0.292 0.065 9.723 ++ 3 1 4 6 a1 -0.371 0.065 11.874 ++ 4 2 4 6 a1 -0.371 0.065 11.874 ++ 5 1 5 7 a2 -0.292 0.151 12.060 ++ 6 2 5 7 a2 -0.292 0.151 12.060 ++ 7 2 4 7 b1 -0.371 0.151 14.211 ++ 8 1 4 7 b1 -0.371 0.151 14.211 ++ 9 1 3 6 b1 -0.515 0.065 15.792 ++ 10 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -846,186 +877,146 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.15E+00 0.10+100 4.5 +- 2 20 0 0.21E-01 0.18E-01 5.6 +- 3 30 2 0.23E-02 0.43E-03 5.6 +- 4 38 9 0.21E-03 0.24E-05 4.6 +- 5 39 10 0.84E-04 0.31E-07 1.1 ++ 1 10 0 0.15E+00 0.10+100 2.6 ++ 2 20 0 0.21E-01 0.18E-01 3.0 ++ 3 30 2 0.23E-02 0.43E-03 3.2 ++ 4 38 9 0.21E-03 0.24E-05 2.6 ++ 5 39 10 0.84E-04 0.31E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- = 0.0000 ++ Ground state a1 -76.419737926905 a.u. ++ = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.267147394 a.u. ( 7.2694536 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.267147394 a.u. 7.2695 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 +- ------------------------------------------------------- +- Root 2 b2 0.295377101 a.u. ( 8.0376233 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.295377101 a.u. 8.0376 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.07628 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.95105 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.63779 YYZ 0.00000 YZZ 0.73752 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.07628 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 +- ------------------------------------------------------- +- Root 3 a1 0.344563431 a.u. ( 9.3760520 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.344563430 a.u. 9.3761 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 +- ------------------------------------------------------- +- Root 4 a2 0.349308066 a.u. ( 9.5051602 eV) ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.349308066 a.u. 9.5052 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 +- ------------------------------------------------------- +- Root 5 a2 0.369342125 a.u. ( 10.0503149 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369342125 a.u. 10.0503 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 +- ------------------------------------------------------- +- Root 6 a1 0.390030669 a.u. ( 10.6132790 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.390030668 a.u. 10.6133 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 +- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.93745 YZZ 0.00000 +- Transition Moments ZZZ -3.69655 +- Dipole Oscillator Strength 0.10337 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.63051 ++ Transition Moments XX -0.66916 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.11255 YZ -0.00000 ZZ -0.47961 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 +- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 +- ------------------------------------------------------- +- Root 7 b1 0.418901621 a.u. ( 11.3988979 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.10161 ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.69801 ++ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.69801 ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.418901621 a.u. 11.3989 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 +- ------------------------------------------------------- +- Root 8 b1 0.469576737 a.u. ( 12.7778386 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.469576737 a.u. 12.7778 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.49420 Y 0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.57166 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 +- ------------------------------------------------------- +- Root 9 b1 0.482245463 a.u. ( 13.1225723 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.482245463 a.u. 13.1226 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 +- ------------------------------------------------------- +- Root 10 b1 0.535612370 a.u. ( 14.5747604 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 ++ ---------------------------------------------------------------------------- ++ Root 10 b1 0.535612370 a.u. 14.5748 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.65907 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926688 +- Excitation energy = 0.267147394126 +- Excited state energy = -76.152590532562 ++ Ground state energy = -76.419737926905 ++ Excitation energy = 0.267147393682 ++ Excited state energy = -76.152590533223 + + +- Task times cpu: 23.8s wall: 23.9s ++ Task times cpu: 12.8s wall: 12.9s + + + NWChem Input Module +@@ -1040,6 +1031,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1138,102 +1147,116 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 23.8 +- Time prior to 1st pass: 23.8 ++ Time after variat. SCF: 12.9 ++ Time prior to 1st pass: 12.9 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 5897 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31451 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.32D-08 1.92D-12 24.3 ++ d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 5.32D-08 1.92D-12 13.0 + 5.32D-08 1.92D-12 +- d= 0,ls=0.0,diis 2 -76.4197379268 3.13D-13 3.36D-08 2.85D-12 24.7 +- 3.36D-08 2.85D-12 ++ d= 0,ls=0.0,diis 2 -76.4197379270 2.56D-13 3.37D-08 2.85D-12 13.1 ++ 3.37D-08 2.85D-12 + + +- Total DFT energy = -76.419737926843 +- One electron energy = -123.023468242271 +- Coulomb energy = 46.835818734066 +- Exchange-Corr. energy = -9.351529801189 ++ Total DFT energy = -76.419737927049 ++ One electron energy = -123.023468234481 ++ Coulomb energy = 46.835818725282 ++ Exchange-Corr. energy = -9.351529800402 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105935 ++ Numeric. integr. density = 10.000001106399 + +- Total iterative time = 0.8s ++ Total iterative time = 0.3s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, 9.5D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= 0.0D+00, -1.4D-31, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 +- MO Center= -5.2D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.2D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422148 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422148 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 7.8D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.9D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 1.3D-10, 2.3D-11, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -3.0D-13, 1.1D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -2.5D-12, -4.4D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 +- MO Center= -9.1D-12, 1.3D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 6.7D-10, 4.0D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 1.261195 1 O s 22 -0.969306 3 H s +- 17 -0.969306 2 H s 9 -0.469996 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -3.5D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -6.6D-10, -8.8D-22, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.7D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 2.8D-11, -3.8D-22, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1242,79 +1265,79 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.3D-10, -3.7D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= 4.8D-12, -9.4D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 +- MO Center= -4.3D-26, 7.3D-13, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -2.2D-25, 1.9D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.4D-11, 3.4D-14, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -5.4D-11, 5.7D-13, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.3D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.5D-11, 3.9D-14, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.2D-10, -2.3D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -5.6D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.2D-12, -8.2D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 1.177966 1 O dxy 24 -0.350698 3 H py +- 19 0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -7.2D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -4.2D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, 1.7D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -3.0D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 +- MO Center= 7.8D-18, 1.4D-29, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.3D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +@@ -1322,111 +1345,111 @@ + 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 2.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -3.9D-13, -1.0D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 6.6D-11, -1.4D-21, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -1.8D-13, 4.9D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -2.2D-12, -2.1D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 4 -0.643967 1 O py 8 -0.494567 1 O py ++ 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 +- MO Center= -1.8D-11, -1.5D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 6.8D-10, 2.7D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 1.261195 1 O s 22 -0.969306 3 H s +- 17 -0.969306 2 H s 9 -0.469996 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -4.5D-12, 7.5D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -6.4D-10, -8.9D-22, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.5D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 2.7D-10, 1.9D-12, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.4D-10, -1.4D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -2.5D-10, -9.2D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 +- MO Center= -5.8D-13, 1.4D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -2.1D-24, 1.7D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.2D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -2.5D-11, 5.9D-13, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.5D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.5D-11, 1.4D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.2D-10, -3.6D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -5.0D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -5.3D-12, -9.4D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -7.0D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -4.8D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -1468,21 +1491,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 +- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 ++ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -1523,7 +1546,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 200 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -1533,27 +1556,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Estimated peak GA usage is 206150 doubles + Estimated peak MA usage is 1301000 doubles +- Estimated peak DRA usage is 120000 doubles ++ Estimated peak DRA usage is 3600000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 2 5 6 b2 0.06535 -0.29196 9.72 +- 3 1 4 6 a1 0.06535 -0.37102 11.87 +- 4 2 4 6 a1 0.06535 -0.37102 11.87 +- 5 1 5 7 a2 0.15123 -0.29196 12.06 +- 6 2 5 7 a2 0.15123 -0.29196 12.06 +- 7 1 4 7 b1 0.15123 -0.37102 14.21 +- 8 2 4 7 b1 0.15123 -0.37102 14.21 +- 9 1 3 6 b1 0.06535 -0.51498 15.79 +- 10 2 3 6 b1 0.06535 -0.51498 15.79 ++ 1 2 5 6 b2 -0.292 0.065 9.723 ++ 2 1 5 6 b2 -0.292 0.065 9.723 ++ 3 2 4 6 a1 -0.371 0.065 11.874 ++ 4 1 4 6 a1 -0.371 0.065 11.874 ++ 5 2 5 7 a2 -0.292 0.151 12.060 ++ 6 1 5 7 a2 -0.292 0.151 12.060 ++ 7 1 4 7 b1 -0.371 0.151 14.211 ++ 8 2 4 7 b1 -0.371 0.151 14.211 ++ 9 1 3 6 b1 -0.515 0.065 15.792 ++ 10 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -1561,186 +1584,146 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.15E+00 0.10+100 4.2 +- 2 20 0 0.21E-01 0.18E-01 5.2 +- 3 30 2 0.23E-02 0.43E-03 5.2 +- 4 38 9 0.21E-03 0.24E-05 4.3 +- 5 39 10 0.84E-04 0.31E-07 1.1 ++ 1 10 0 0.15E+00 0.10+100 3.0 ++ 2 20 0 0.21E-01 0.18E-01 4.1 ++ 3 30 2 0.23E-02 0.43E-03 3.9 ++ 4 38 9 0.21E-03 0.24E-05 3.4 ++ 5 39 10 0.84E-04 0.31E-07 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- = 0.0000 ++ Ground state a1 -76.419737927049 a.u. ++ = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.267147051 a.u. ( 7.2694442 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.267147051 a.u. 7.2694 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 +- ------------------------------------------------------- +- Root 2 b2 0.295376757 a.u. ( 8.0376139 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.295376757 a.u. 8.0376 eV + = 0.0000 +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.07628 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.95105 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.63779 YYZ 0.00000 YZZ -0.73752 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 +- ------------------------------------------------------- +- Root 3 a1 0.344563215 a.u. ( 9.3760461 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.344563215 a.u. 9.3760 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 +- ------------------------------------------------------- +- Root 4 a2 0.349307774 a.u. ( 9.5051522 eV) ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70387 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70387 ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.349307774 a.u. 9.5052 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 +- ------------------------------------------------------- +- Root 5 a2 0.369341849 a.u. ( 10.0503073 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369341849 a.u. 10.0503 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.24182 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 +- ------------------------------------------------------- +- Root 6 a1 0.390030374 a.u. ( 10.6132710 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.390030375 a.u. 10.6133 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 +- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.93744 YZZ 0.00000 +- Transition Moments ZZZ -3.69654 +- Dipole Oscillator Strength 0.10337 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z -0.63051 ++ Transition Moments XX 0.66916 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.11255 YZ -0.00000 ZZ 0.47961 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 +- ------------------------------------------------------- +- Root 7 b1 0.418901449 a.u. ( 11.3988933 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.418901449 a.u. 11.3989 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.17039 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 +- ------------------------------------------------------- +- Root 8 b1 0.469576539 a.u. ( 12.7778332 eV) +- = 0.0000 +- ------------------------------------------------------- ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.469576539 a.u. 12.7778 eV ++ = -0.0000 ++ ---------------------------------------------------------------------------- + Transition Moments X 0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.57166 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.15206 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 +- ------------------------------------------------------- +- Root 9 b1 0.482245156 a.u. ( 13.1225640 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.482245156 a.u. 13.1226 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 +- ------------------------------------------------------- +- Root 10 b1 0.535612104 a.u. ( 14.5747531 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68374 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 ++ ---------------------------------------------------------------------------- ++ Root 10 b1 0.535612104 a.u. 14.5748 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70321 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68961 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.15030 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.15030 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926843 +- Excitation energy = 0.267147050906 +- Excited state energy = -76.152590875936 ++ Ground state energy = -76.419737927049 ++ Excitation energy = 0.267147050945 ++ Excited state energy = -76.152590876104 + + +- Task times cpu: 21.0s wall: 21.1s ++ Task times cpu: 15.4s wall: 15.5s + + + NWChem Input Module +@@ -1755,6 +1738,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1853,102 +1854,116 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 44.8 +- Time prior to 1st pass: 44.8 ++ Time after variat. SCF: 28.3 ++ Time prior to 1st pass: 28.3 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 5897 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31451 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.80D-09 2.32D-14 45.2 +- 5.80D-09 2.32D-14 +- d= 0,ls=0.0,diis 2 -76.4197379268 -9.95D-14 3.78D-09 3.94D-14 45.5 +- 3.78D-09 3.94D-14 ++ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 5.80D-09 2.31D-14 28.5 ++ 5.80D-09 2.31D-14 ++ d= 0,ls=0.0,diis 2 -76.4197379267 -9.95D-14 3.77D-09 3.93D-14 28.6 ++ 3.77D-09 3.93D-14 + + +- Total DFT energy = -76.419737926843 +- One electron energy = -123.023474438658 +- Coulomb energy = 46.835825769424 +- Exchange-Corr. energy = -9.351530640160 ++ Total DFT energy = -76.419737926671 ++ One electron energy = -123.023474439557 ++ Coulomb energy = 46.835825770572 ++ Exchange-Corr. energy = -9.351530640237 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105935 ++ Numeric. integr. density = 10.000001105854 + +- Total iterative time = 0.8s ++ Total iterative time = 0.3s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -1.0D-13, -3.2D-15, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.6D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -1.2D-11, -3.9D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422148 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422148 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 1.2D-11, -3.2D-24, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= 8.1D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 5.2D-12, -1.5D-12, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -7.4D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= 8.7D-19, 1.8D-12, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= -1.5D-11, 4.4D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 1.6D-16, 2.6D-29, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 22 0.969306 3 H s +- 17 0.969306 2 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -1.2D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -1.8D-12, 8.6D-27, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.5D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.0D-10, -1.3D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1957,87 +1972,87 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.1D-10, -3.5D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.7D-10, -9.7D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 22 0.601436 3 H s +- 17 0.601436 2 H s 21 -0.566894 3 H s +- 16 -0.566894 2 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 23 0.164396 3 H px 18 -0.164396 2 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -7.3D-13, 9.1D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 1.4D-12, -5.9D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.8D-11, -8.9D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -9.1D-11, 5.9D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= 6.0D-13, 6.3D-24, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 5.8D-11, -8.7D-14, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 9.4D-12, 4.4D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 3.1D-12, 8.7D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= -9.4D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.4D-11, 1.3D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -9.8D-12, -7.8D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -3.4D-12, 2.6D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, 1.3D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -8.4D-14, -9.5D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.6D-11, -8.7D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -1.6D-11, -4.8D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 2.9D-11, -5.7D-14, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513996 1 O px 7 0.247229 1 O px +@@ -2045,20 +2060,20 @@ + 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= 5.9D-18, -2.0D-29, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.3D-11, -1.0D-12, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -6.5D-13, 7.8D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -8.0D-13, 8.2D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= -5.7D-17, -1.7D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -1.8D-12, 4.1D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261195 1 O s 17 -0.969306 2 H s +@@ -2066,82 +2081,82 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -5.7D-13, 6.8D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 5.5D-12, -5.9D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= -1.1D-12, -1.5D-24, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -2.8D-10, -2.9D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= 1.8D-11, -2.4D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -8.6D-13, 1.0D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 1.3D-12, -4.5D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.5D-11, -9.7D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -8.3D-11, 4.4D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -7.3D-13, 5.0D-24, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 6.7D-11, 5.0D-22, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 9.4D-12, 4.2D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 3.8D-13, 1.0D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= -1.1D-11, -1.7D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.5D-11, 9.8D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -1.0D-11, -7.7D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= 3.4D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s +- 10 0.255739 1 O dxx 25 0.248206 3 H pz +- 20 0.248206 2 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -2165,7 +2180,7 @@ + -------------------------- + Expectation value of S2: + -------------------------- +- = 0.0000 (Exact = 0.0000) ++ = -0.0000 (Exact = 0.0000) + + + center of mass +@@ -2183,21 +2198,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -2238,7 +2253,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 200 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -2248,26 +2263,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 348600 doubles ++ Estimated peak GA usage is 4828600 doubles + Estimated peak MA usage is 57600 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 2 5 6 b2 0.06535 -0.29196 9.72 +- 3 2 4 6 a1 0.06535 -0.37102 11.87 +- 4 1 4 6 a1 0.06535 -0.37102 11.87 +- 5 1 5 7 a2 0.15123 -0.29196 12.06 +- 6 2 5 7 a2 0.15123 -0.29196 12.06 +- 7 2 4 7 b1 0.15123 -0.37102 14.21 +- 8 1 4 7 b1 0.15123 -0.37102 14.21 +- 9 2 3 6 b1 0.06535 -0.51498 15.79 ++ 1 2 5 6 b2 -0.292 0.065 9.723 ++ 2 1 5 6 b2 -0.292 0.065 9.723 ++ 3 2 4 6 a1 -0.371 0.065 11.874 ++ 4 1 4 6 a1 -0.371 0.065 11.874 ++ 5 2 5 7 a2 -0.292 0.151 12.060 ++ 6 1 5 7 a2 -0.292 0.151 12.060 ++ 7 2 4 7 b1 -0.371 0.151 14.211 ++ 8 1 4 7 b1 -0.371 0.151 14.211 ++ 9 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2275,172 +2290,136 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.29E+00 0.10+100 3.9 +- 2 27 0 0.74E-01 0.30E-01 8.9 +- 3 45 0 0.11E-01 0.29E-02 8.9 +- 4 63 2 0.17E-02 0.44E-04 9.0 +- 5 77 6 0.22E-03 0.75E-06 7.1 +- 6 82 9 0.79E-04 0.53E-08 3.0 ++ 1 9 0 0.29E+00 0.10+100 3.2 ++ 2 27 0 0.74E-01 0.30E-01 7.2 ++ 3 45 0 0.11E-01 0.29E-02 7.5 ++ 4 63 2 0.17E-02 0.44E-04 7.6 ++ 5 77 6 0.22E-03 0.75E-06 5.1 ++ 6 82 9 0.79E-04 0.53E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- = 0.0000 ++ Ground state a1 -76.419737926671 a.u. ++ = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.265905123 a.u. ( 7.2356496 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.265905123 a.u. 7.2356 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X +- ------------------------------------------------------- +- Root 2 b2 0.294221003 a.u. ( 8.0061643 eV) +- = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.294221003 a.u. 8.0062 eV ++ = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X +- ------------------------------------------------------- +- Root 3 a1 0.342027718 a.u. ( 9.3070517 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.342027718 a.u. 9.3071 eV + = 2.0000 +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70377 X +- ------------------------------------------------------- +- Root 4 a2 0.348121084 a.u. ( 9.4728607 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.348121084 a.u. 9.4729 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X +- ------------------------------------------------------- +- Root 5 a2 0.369097183 a.u. ( 10.0436497 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369097183 a.u. 10.0436 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X +- ------------------------------------------------------- +- Root 6 a1 0.387064423 a.u. ( 10.5325633 eV) +- = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 +- Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 +- Transition Moments ZZZ 3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70666 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.387064423 a.u. 10.5326 eV ++ = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.60463 ++ Transition Moments XX 0.62351 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X +- ------------------------------------------------------- +- Root 7 b1 0.415497571 a.u. ( 11.3062690 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.415497571 a.u. 11.3063 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.18810 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X +- ------------------------------------------------------- +- Root 8 b1 0.466992134 a.u. ( 12.7075079 eV) +- = 0.0000 +- ------------------------------------------------------- +- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.466992134 a.u. 12.7075 eV ++ = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X +- ------------------------------------------------------- +- Root 9 b1 0.480288084 a.u. ( 13.0693093 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.480288084 a.u. 13.0693 eV + = 2.0000 +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.67952 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926843 +- Excitation energy = 0.265905122888 +- Excited state energy = -76.153832803955 ++ Ground state energy = -76.419737926671 ++ Excitation energy = 0.265905122904 ++ Excited state energy = -76.153832803767 + + +- Task times cpu: 41.6s wall: 41.7s ++ Task times cpu: 32.7s wall: 32.8s + + + NWChem Input Module +@@ -2455,6 +2434,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -2553,212 +2550,226 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 86.4 +- Time prior to 1st pass: 86.4 ++ Time after variat. SCF: 61.0 ++ Time prior to 1st pass: 61.0 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 5897 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31451 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 4.11D-10 1.08D-16 86.9 +- 4.11D-10 1.08D-16 +- d= 0,ls=0.0,diis 2 -76.4197379268 -8.53D-13 2.55D-10 1.65D-16 87.2 +- 2.55D-10 1.65D-16 ++ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 4.09D-10 1.06D-16 61.2 ++ 4.09D-10 1.06D-16 ++ d= 0,ls=0.0,diis 2 -76.4197379267 4.41D-13 2.53D-10 1.63D-16 61.3 ++ 2.53D-10 1.63D-16 + + +- Total DFT energy = -76.419737926844 +- One electron energy = -123.023475211477 +- Coulomb energy = 46.835826647225 +- Exchange-Corr. energy = -9.351530745144 ++ Total DFT energy = -76.419737926671 ++ One electron energy = -123.023475211887 ++ Coulomb energy = 46.835826647818 ++ Exchange-Corr. energy = -9.351530745154 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105935 ++ Numeric. integr. density = 10.000001105854 + +- Total iterative time = 0.8s ++ Total iterative time = 0.3s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, -7.9D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -7.7D-14, 1.9D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.2D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 1.7D-18, -9.9D-30, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 7.4D-12, 4.5D-14, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.2D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.9D-12, 8.8D-14, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552653 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -4.3D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= 1.9D-14, -1.3D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= 1.3D-11, 5.9D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -4.1D-12, 3.3D-14, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -6.0D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 2.8D-12, -2.1D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.4D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= -2.2D-12, -3.7D-25, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.9D-10, -2.3D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= 1.2D-11, 1.8D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 22 0.601436 3 H s +- 17 0.601436 2 H s 21 -0.566894 3 H s +- 16 -0.566894 2 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 23 0.164396 3 H px 18 -0.164396 2 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -1.7D-13, 7.8D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -9.1D-14, -1.3D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -2.1D-11, -7.5D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -6.2D-11, 1.1D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 22 0.381525 3 H s 17 0.381525 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 5.1D-11, -1.6D-23, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 2.1D-11, 4.7D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.7D-12, -1.9D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= 5.3D-13, -1.6D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -6.1D-13, 3.3D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -6.1D-12, -9.3D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -7.0D-14, -2.3D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, -4.5D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -7.5D-14, 2.6D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.3D-11, -8.4D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -1.5D-11, 3.0D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 5.0D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 1.4D-11, -3.6D-24, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= 8.2D-12, -2.8D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -7.3D-18, -1.2D-30, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552653 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -4.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -9.6D-14, -3.3D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= 3.0D-11, 9.2D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -5.1D-17, 1.1D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261195 1 O s 17 -0.969306 2 H s +@@ -2766,14 +2777,14 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -5.6D-11, 2.6D-23, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 2.3D-12, -2.3D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.1D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.2D-13, -6.9D-25, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -2782,66 +2793,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.7D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -2.6D-12, -2.2D-14, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 22 0.601436 3 H s +- 17 0.601436 2 H s 21 -0.566894 3 H s +- 16 -0.566894 2 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 23 0.164396 3 H px 18 -0.164396 2 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -2.1D-13, 7.4D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -6.5D-14, -6.1D-13, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.7D-11, -7.0D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -6.3D-11, 8.3D-13, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 22 0.381525 3 H s 17 0.381525 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.4D-11, 1.1D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 6.6D-11, 2.5D-24, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 1.9D-11, 2.5D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -4.7D-13, -2.6D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527323 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527323 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= 5.9D-13, -1.3D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 6.5D-14, 8.1D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -1.4D-12, 5.2D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -6.3D-13, 8.5D-15, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s +- 10 0.255739 1 O dxx 25 0.248206 3 H pz +- 20 0.248206 2 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -2883,21 +2894,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 0.000000 -0.000000 0.000000 0.000000 ++ 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -2938,7 +2949,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 200 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -2948,26 +2959,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Estimated peak GA usage is 189000 doubles + Estimated peak MA usage is 1307600 doubles +- Estimated peak DRA usage is 160000 doubles ++ Estimated peak DRA usage is 4640000 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 2 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 5 6 b2 0.06535 -0.29196 9.72 +- 3 2 4 6 a1 0.06535 -0.37102 11.87 +- 4 1 4 6 a1 0.06535 -0.37102 11.87 +- 5 2 5 7 a2 0.15123 -0.29196 12.06 +- 6 1 5 7 a2 0.15123 -0.29196 12.06 +- 7 2 4 7 b1 0.15123 -0.37102 14.21 +- 8 1 4 7 b1 0.15123 -0.37102 14.21 +- 9 2 3 6 b1 0.06535 -0.51498 15.79 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 2 5 6 b2 -0.292 0.065 9.723 ++ 3 1 4 6 a1 -0.371 0.065 11.874 ++ 4 2 4 6 a1 -0.371 0.065 11.874 ++ 5 1 5 7 a2 -0.292 0.151 12.060 ++ 6 2 5 7 a2 -0.292 0.151 12.060 ++ 7 1 4 7 b1 -0.371 0.151 14.211 ++ 8 2 4 7 b1 -0.371 0.151 14.211 ++ 9 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2975,172 +2986,142 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.29E+00 0.10+100 3.9 +- 2 27 0 0.74E-01 0.30E-01 8.9 +- 3 45 0 0.11E-01 0.29E-02 9.0 +- 4 63 2 0.17E-02 0.44E-04 9.0 +- 5 77 6 0.22E-03 0.75E-06 7.2 +- 6 82 9 0.79E-04 0.53E-08 3.0 ++ 1 9 0 0.29E+00 0.10+100 3.5 ++ 2 27 0 0.74E-01 0.30E-01 6.8 ++ 3 45 0 0.11E-01 0.29E-02 7.6 ++ 4 63 2 0.17E-02 0.44E-04 8.7 ++ 5 77 6 0.22E-03 0.75E-06 7.1 ++ 6 82 9 0.79E-04 0.53E-08 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- = 0.0000 ++ Ground state a1 -76.419737926671 a.u. ++ = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.265905121 a.u. ( 7.2356496 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.265905121 a.u. 7.2356 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X +- ------------------------------------------------------- +- Root 2 b2 0.294221001 a.u. ( 8.0061642 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.294221001 a.u. 8.0062 eV + = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X +- ------------------------------------------------------- +- Root 3 a1 0.342027717 a.u. ( 9.3070517 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.342027717 a.u. 9.3071 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.05593 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X +- ------------------------------------------------------- +- Root 4 a2 0.348121082 a.u. ( 9.4728607 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.348121082 a.u. 9.4729 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X +- ------------------------------------------------------- +- Root 5 a2 0.369097182 a.u. ( 10.0436496 eV) +- = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369097182 a.u. 10.0436 eV ++ = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY -0.24936 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X +- ------------------------------------------------------- +- Root 6 a1 0.387064421 a.u. ( 10.5325633 eV) +- = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 +- Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 +- Transition Moments ZZZ -3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.387064421 a.u. 10.5326 eV ++ = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.60463 ++ Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.09429 YZ -0.00000 ZZ -0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X +- ------------------------------------------------------- +- Root 7 b1 0.415497570 a.u. ( 11.3062690 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70174 X ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.415497570 a.u. 11.3063 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.67963 X +- ------------------------------------------------------- +- Root 8 b1 0.466992133 a.u. ( 12.7075079 eV) +- = 0.0000 +- ------------------------------------------------------- +- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.466992133 a.u. 12.7075 eV ++ = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X +- ------------------------------------------------------- +- Root 9 b1 0.480288082 a.u. ( 13.0693093 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.480288083 a.u. 13.0693 eV + = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.18911 X ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926844 +- Excitation energy = 0.265905120853 +- Excited state energy = -76.153832805991 ++ Ground state energy = -76.419737926671 ++ Excitation energy = 0.265905120881 ++ Excited state energy = -76.153832805789 + + +- Task times cpu: 41.8s wall: 42.3s ++ Task times cpu: 37.6s wall: 37.8s ++ ++ ++ NWChem Input Module ++ ------------------- ++ ++ + Summary of allocated global arrays + ----------------------------------- + No active global arrays +@@ -3151,11 +3132,12 @@ + ------------------------------ + + create destroy get put acc scatter gather read&inc +-calls: 9.95e+04 9.95e+04 1.31e+06 5.62e+05 7.23e+05 2264 0 0 +-number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +-bytes total: 1.18e+09 3.11e+08 8.59e+08 1.13e+07 0.00e+00 0.00e+00 +-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +-Max memory consumed for GA by this process: 2848800 bytes ++calls: 5905 5905 6.68e+05 4.70e+05 2.75e+05 2264 0 1618 ++number of processes/call 1.21e+00 1.59e+00 1.49e+00 0.00e+00 0.00e+00 ++bytes total: 4.91e+08 1.20e+08 3.12e+08 1.80e+03 0.00e+00 1.29e+04 ++bytes remote: 1.37e+07 3.31e+07 7.18e+07 0.00e+00 0.00e+00 0.00e+00 ++Max memory consumed for GA by this process: 10689000 bytes ++ + MA_summarize_allocated_blocks: starting scan ... + MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks + MA usage statistics: +@@ -3164,20 +3146,13 @@ + heap stack + ---- ----- + current number of blocks 0 0 +- maximum number of blocks 24 49 ++ maximum number of blocks 24 51 + current total bytes 0 0 +- maximum total bytes 3323184 22511240 +- maximum total K-bytes 3324 22512 +- maximum total M-bytes 4 23 ++ maximum total bytes 1947536 22511464 ++ maximum total K-bytes 1948 22512 ++ maximum total M-bytes 2 23 + + +- NWChem Input Module +- ------------------- +- +- +- +- +- + CITATION + -------- + Please cite the following reference when publishing +@@ -3191,20 +3166,25 @@ + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + +- AUTHORS & CONTRIBUTORS +- ---------------------- +- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, +- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, +- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, +- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, +- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, +- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, +- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, +- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, +- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, +- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, +- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, +- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, +- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. ++ AUTHORS ++ ------- ++ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, ++ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, ++ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, ++ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, ++ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, ++ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, ++ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, ++ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, ++ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, ++ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, ++ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, ++ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, ++ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, ++ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, ++ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, ++ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, ++ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, ++ A. T. Wong, Z. Zhang. + +- Total times cpu: 128.2s wall: 129.0s ++ Total times cpu: 98.5s wall: 99.0s diff --git a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch new file mode 100755 index 0000000000..d32442df27 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch @@ -0,0 +1,14 @@ +Index: src/config/makefile.h +=================================================================== +--- src/config/makefile.h (revision 27828) ++++ src/config/makefile.h (revision 27829) +@@ -99,7 +99,8 @@ + ifdef OLD_GA + LIBPATH = -L$(SRCDIR)/tools/lib/$(TARGET) + else +- LIBPATH = -L$(SRCDIR)/tools/install/lib ++ TOOLSLIB = $(shell grep libdir\ = $(NWCHEM_TOP)/src/tools/build/Makefile |grep -v pkgl|cut -b 25-) ++ LIBPATH = -L$(SRCDIR)/tools/install/$(TOOLSLIB) + endif + + # diff --git a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch new file mode 100755 index 0000000000..f0710af45f --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch @@ -0,0 +1,551 @@ +Index: src/NWints/texas/assemblx.f +=================================================================== +--- src/NWints/texas/assemblx.f (revision 28366) ++++ src/NWints/texas/assemblx.f (working copy) +@@ -133,7 +133,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -258,7 +260,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -346,7 +350,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -428,7 +434,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -626,7 +634,9 @@ + character*11 scftype + character*8 where + common /runtype/ scftype,where +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -913,7 +923,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + C + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -972,7 +984,9 @@ + implicit real*8 (a-h,o-z) + logical firstc + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -1045,7 +1059,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -1131,7 +1147,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -1217,7 +1235,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + C + dimension indx(*) + dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) +@@ -1385,7 +1405,9 @@ + character*11 scftype + character*8 where + common /runtype/ scftype,where +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -1659,7 +1681,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bfij1(nbls,lt3,lt4) +@@ -1707,7 +1731,9 @@ + * bfij3,lt3,lt4, factij, indx, ij3b,kl3b) + implicit real*8 (a-h,o-z) + logical firstc +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bfij3(nbls,lt3,lt4) +@@ -1762,7 +1788,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bf2l1(nbls,lt3,lt4) +@@ -1829,7 +1857,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bf3l(nbls,lt5,lt6) +@@ -1895,7 +1925,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) + cccc dimension facti(*), factkl(*) +@@ -2018,7 +2050,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -2110,7 +2144,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -2196,7 +2232,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +Index: src/NWints/texas/derivat.f +=================================================================== +--- src/NWints/texas/derivat.f (revision 28366) ++++ src/NWints/texas/derivat.f (working copy) +@@ -16,7 +16,9 @@ + c + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter (lpar1=34) ++ common /logic4/ nfu(lpar1) + common /big/ bl(1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase +@@ -289,9 +291,15 @@ + * nqij,nqkl, deriv, xab,xcd, xyab,xycd) + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + dimension buf2(nbls,lnijr,lnklr,ngcd) + dimension deriv(6,nbls,lnij,lnkl,ngcd) +@@ -374,7 +382,9 @@ + c + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -705,10 +715,15 @@ + c second-der. That's why dimension for buf2(ndim,*,*,*,*) has ndim=4 + c for first- and ndim=10 for second-derivatives. + c +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + cccc dimension buf2(4,nbls,lnijr,lnklr,ngcd) OR buf2(10,etc.) + c2002 dimension buf2(ndim,nbls,lnijr,lnklr,ngcd) +@@ -862,7 +877,9 @@ + c + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -1131,10 +1148,15 @@ + * nqij,nqkl,der2,xab) + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1386,10 +1408,15 @@ + * nqij,nqkl, + * nder_aa,der2) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + dimension buf2(nbls,lnijr,lnklr,ngcd,10) + dimension der2(45,nbls,lnij,lnkl,ngcd) +@@ -1462,10 +1489,15 @@ + * nqij,nqkl, + * nder_cc,der2) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1533,10 +1565,15 @@ + * nqij,nqkl, + * nder_bb,der2,xab) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1592,10 +1629,15 @@ + * nqij,nqkl, + * nder_ab,der2,xab) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1668,10 +1710,15 @@ + * nqij,nqkl, + * nder_ac,der2) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1742,10 +1789,15 @@ + * nqij,nqkl, + * nder_bc,der2,xab) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +Index: src/NWints/texas/gencon.f +=================================================================== +--- src/NWints/texas/gencon.f (revision 28366) ++++ src/NWints/texas/gencon.f (working copy) +@@ -388,7 +388,15 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, + * nqi,nqj,nqk,nql,nsij,nskl, + * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension buf2(nbls,lt1,lt2,ngcd) +@@ -466,7 +474,15 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + c +- common /logic4/ nfu(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -579,7 +595,15 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, + * nqi,nqj,nqk,nql,nsij,nskl, + * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension gcoef(nbls,ngcd) +Index: src/NWints/texas/shells.f +=================================================================== +--- src/NWints/texas/shells.f (revision 28366) ++++ src/NWints/texas/shells.f (working copy) +@@ -5,7 +5,12 @@ + common /contr/ ngci,ngcj,ngck,ngcl,lci,lcj,lck,lcl,lcij,lckl + common /lengt/ ilen,jlen,klen,llen, ilen1,jlen1,klen1,llen1 + common /gcont/ ngci1,ngcj1,ngck1,ngcl1,ngcd +- common /logic2/ len(1) ++ integer lpar1,lpar4,lpar5 ++ parameter(lpar1=34,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) + dimension inx(12,*) + c + c This subroutine sets up TYPE and LENGTH of shells and +@@ -93,10 +98,12 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic1/ ndege(1) +- common /logic2/ len(1) +- common /logic3/ lensm(1) +- common /logic4/ nfu(1) ++ integer lpar1,lpar4,lpar5 ++ parameter(lpar1=34,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) + c + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase +@@ -237,7 +244,15 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic3/ lensm(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + C************************************************************ + c +Index: src/NWints/texas/zeroint.f +=================================================================== +--- src/NWints/texas/zeroint.f (revision 28366) ++++ src/NWints/texas/zeroint.f (working copy) +@@ -12,7 +12,9 @@ + character*11 scftype + character*8 where + common /runtype/ scftype,where +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter (lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ diff --git a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch new file mode 100755 index 0000000000..2a62664978 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch @@ -0,0 +1,54 @@ +Index: src/nwdft/xc/xc_cvs98.F +=================================================================== +--- src/nwdft/xc/xc_cvs98.F (revision 27970) ++++ src/nwdft/xc/xc_cvs98.F (revision 27971) +@@ -160,12 +160,10 @@ + GAA = ( delrho(n,1,1)*delrho(n,1,1) + + & delrho(n,2,1)*delrho(n,2,1) + + & delrho(n,3,1)*delrho(n,3,1))/4.0d0 +- if(sqrt(gaa).lt.dtol) goto 20 + c In the bc95css subroutine, we use 2*TA as the tau, so we do not divide + c the tau by 2 here + + TA = tau(n,1) +- if(ta.lt.dtol) goto 20 + + Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, + & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) +@@ -213,7 +211,6 @@ + c In the bc95css subroutine, we use 2*TA as the tau + c + TA = tau(n,1)*2.0d0 +- if(ta.lt.dtol) goto 25 + + Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, + & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) +@@ -235,7 +232,6 @@ + c + 25 continue + PB = rho(n,3) +- if(PB.le.DTol) go to 30 + GBB = delrho(n,1,2)*delrho(n,1,2) + + & delrho(n,2,2)*delrho(n,2,2) + + & delrho(n,3,2)*delrho(n,3,2) +@@ -242,7 +238,6 @@ + + TB = tau(n,2)*2.0d0 + +- if(tb.lt.dtol) goto 30 + Call vs98ss(tol_rho,PB,GBB,TB,FB,FPB,FGB,FTB,EUB,ZB, + & ChiB,EUPB,ChiBP,ChiBG,ZBP,ZBT,ijzy) + Ec = Ec + FB*qwght(n) +@@ -378,10 +373,9 @@ + else + call errquit("vs98ss: illegal value of ijzy",ijzy,UERR) + endif +-couch +-c DTol =1.0d-7 ++ + dtol=tol_rho +- If(PX.le.DTol) then ++ If(PX.le.DTol.or.gx.le.dtol.or.tx.le.dtol) then + EUEG = Zero + Chi = Zero + EUEGP = Zero diff --git a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch new file mode 100755 index 0000000000..4e3b76c197 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch @@ -0,0 +1,55 @@ +Index: src/64to32blas/xgesvd.F +=================================================================== +--- src/64to32blas/xgesvd.F (revision 0) ++++ src/64to32blas/xgesvd.F (revision 28050) +@@ -0,0 +1,25 @@ ++ SUBROUTINE XGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, ++ $ VT, LDVT, WORK, LWORK, RWORK, INFO ) ++* $Id: ygesvd.F 19697 2010-10-29 16:57:34Z d3y133 $ ++ implicit none ++#include "y64.fh" ++ CHARACTER JOBU, JOBVT ++ INTEGER INFO, LDA, LDU, LDVT, LWORK, M, N ++ DOUBLE PRECISION A( LDA, * ), S( * ), U( LDU, * ), ++ $ VT( LDVT, * ), WORK( * ), RWORK(*) ++c ++ INTGR4 INFO4, LDA4, LDU4, LDVT4, LWORK4, M4, N4 ++c ++ lda4=lda ++ ldu4=ldu ++ ldvt4=ldvt ++ m4=m ++ n4=n ++ lwork4=lwork ++c ++ call ZGESVD( JOBU, JOBVT, M4, N4, A, LDA4, S, U, LDU4, ++ $ VT, LDVT4, WORK, LWORK4, RWORK, INFO4 ) ++ info=info4 ++ ++ RETURN ++ END +Index: src/64to32blas/GNUmakefile +=================================================================== +--- src/64to32blas/GNUmakefile (revision 28049) ++++ src/64to32blas/GNUmakefile (revision 28050) +@@ -10,7 +10,7 @@ + ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o \ + ifily.o\ + xscal.o xaxpy.o xgemm.o xheev.o xcopy.o xdotc.o \ +- ixamax.o ++ ixamax.o xgesvd.o + + ifeq ($(BLAS_SIZE),8) + LIB_DEFINES += -DUSE_INTEGER8 +Index: src/config/data.64_to_32 +=================================================================== +--- src/config/data.64_to_32 (revision 28049) ++++ src/config/data.64_to_32 (revision 28050) +@@ -50,6 +50,7 @@ + zdotc xdotc + zdscal xsscal + zgemm xgemm ++zgesvd xgesvd + zgemv xgemv + zgerc xgerc + zhemm xhemm -- cgit v1.2.3-70-g09d2 From bdc825fc3c779b7c15785ca8fadc342c4a3d2cef Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Tue, 23 Aug 2016 09:59:56 -0400 Subject: cddlib: Point download url to a (more reliable) Fedora server --- var/spack/repos/builtin/packages/cddlib/package.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cddlib/package.py b/var/spack/repos/builtin/packages/cddlib/package.py index bec3030e25..3d32f5961f 100644 --- a/var/spack/repos/builtin/packages/cddlib/package.py +++ b/var/spack/repos/builtin/packages/cddlib/package.py @@ -31,7 +31,8 @@ class Cddlib(Package): and extreme rays of a general convex polyhedron in R^d given by a system of linear inequalities""" homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/" - url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cddlib-094h.tar.gz" + # url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cddlib-094h.tar.gz" + url = "http://pkgs.fedoraproject.org/lookaside/pkgs/cddlib/cddlib-094h.tar.gz/1467d270860bbcb26d3ebae424690e7c/cddlib-094h.tar.gz" version('094h', '1467d270860bbcb26d3ebae424690e7c') -- cgit v1.2.3-70-g09d2 From a2692e4ef5039cac02d9814d70ed53b3d015e738 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Tue, 23 Aug 2016 10:41:08 -0400 Subject: sympol: Add package --- .../builtin/packages/sympol/lrs_mp_close.patch | 10 +++++ var/spack/repos/builtin/packages/sympol/package.py | 46 ++++++++++++++++++++++ 2 files changed, 56 insertions(+) create mode 100644 var/spack/repos/builtin/packages/sympol/lrs_mp_close.patch create mode 100644 var/spack/repos/builtin/packages/sympol/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/sympol/lrs_mp_close.patch b/var/spack/repos/builtin/packages/sympol/lrs_mp_close.patch new file mode 100644 index 0000000000..503a61ff65 --- /dev/null +++ b/var/spack/repos/builtin/packages/sympol/lrs_mp_close.patch @@ -0,0 +1,10 @@ +--- old/sympol/raycomputationlrs.cpp ++++ new/sympol/raycomputationlrs.cpp +@@ -66,7 +66,6 @@ + return true; + } + +- lrs_mp_close(); + + if (RayComputationLRS::ms_fIn != NULL) { + if (std::fclose(RayComputationLRS::ms_fIn)) { diff --git a/var/spack/repos/builtin/packages/sympol/package.py b/var/spack/repos/builtin/packages/sympol/package.py new file mode 100644 index 0000000000..22cadb137b --- /dev/null +++ b/var/spack/repos/builtin/packages/sympol/package.py @@ -0,0 +1,46 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + +class Sympol(Package): + """SymPol is a C++ tool to work with symmetric polyhedra""" + homepage = "http://www.math.uni-rostock.de/~rehn/software/sympol.html" + url = "http://www.math.uni-rostock.de/~rehn/software/sympol-0.1.8.tar.gz" + + version('0.1.8', '7cba1997f8532c754cb7259bf70caacb') + + depends_on("bliss") + depends_on("boost") + depends_on("cmake") + depends_on("gmp") + depends_on("lrslib") + + patch("lrs_mp_close.patch") + + def install(self, spec, prefix): + cmake(".", *std_cmake_args) + make() + make("install") -- cgit v1.2.3-70-g09d2 From 6500ac80e4016d540414e131a634e96ac66977e7 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Tue, 23 Aug 2016 16:46:40 +0200 Subject: nwchem: fix lapack detection --- var/spack/repos/builtin/packages/nwchem/package.py | 4 ++++ 1 file changed, 4 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 16e575d576..3e5d37145d 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -75,6 +75,8 @@ class Nwchem(Package): 'BLASOPT=%s %s' % ( to_link_flags(spec['lapack'].lapack_shared_lib), to_link_flags(spec['blas'].blas_shared_lib)), + 'BLAS_LIB=%s' % to_link_flags(spec['blas'].blas_shared_lib), + 'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib), 'USE_SCALAPACK=y', 'SCALAPACK=%s' % spec['scalapack'].fc_link, 'NWCHEM_MODULES=all', @@ -90,11 +92,13 @@ class Nwchem(Package): args.extend([ 'USE_64TO32=y', 'BLAS_SIZE=4', + 'LAPACK_SIZE=4', 'SCALAPACK_SIZE=4' ]) else: args.extend([ 'BLAS_SIZE=8', + 'LAPACK_SIZE=8' 'SCALAPACK_SIZE=8' ]) -- cgit v1.2.3-70-g09d2 From 243d516bf029287158903e88985442d8581d0adf Mon Sep 17 00:00:00 2001 From: David Beckingsale Date: Tue, 23 Aug 2016 08:18:26 -0700 Subject: Ensure RAJA builds out-of-source --- var/spack/repos/builtin/packages/raja/package.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/raja/package.py b/var/spack/repos/builtin/packages/raja/package.py index e9db4b4fc8..dccf9a581c 100644 --- a/var/spack/repos/builtin/packages/raja/package.py +++ b/var/spack/repos/builtin/packages/raja/package.py @@ -32,6 +32,7 @@ class Raja(Package): version('git', git='https://github.com/LLNL/RAJA.git', branch="master") def install(self, spec, prefix): - cmake('.', *std_cmake_args) - make() - make('install') + with working_dir('build', create=True): + cmake('..', *std_cmake_args) + make() + make('install') -- cgit v1.2.3-70-g09d2 From 52ae0ea0555d0d3ace32a2442e1da2ab1fd72669 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Tue, 23 Aug 2016 18:48:17 +0200 Subject: trilinos: use version.dashed --- var/spack/repos/builtin/packages/trilinos/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/trilinos/package.py b/var/spack/repos/builtin/packages/trilinos/package.py index 6537b1c2cf..3a88f67340 100644 --- a/var/spack/repos/builtin/packages/trilinos/package.py +++ b/var/spack/repos/builtin/packages/trilinos/package.py @@ -58,7 +58,7 @@ class Trilinos(Package): def url_for_version(self, version): return '%s/trilinos-release-%s.tar.gz' % \ - (Trilinos.base_url, str(version).replace('.', '-')) + (Trilinos.base_url, version.dashed) variant('metis', default=True, description='Compile with METIS and ParMETIS') -- cgit v1.2.3-70-g09d2 From 73cae8d9c4c568f50fee2829d87b31c0361ce792 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Tue, 23 Aug 2016 13:52:28 -0400 Subject: Implement review requests - use two empty lines before `class` - change version numbering scheme for packages, use `url_for_version` to make things work - specify dependency types - add comment about temporarily moved download location - update two packages to newer versions --- var/spack/repos/builtin/packages/bliss/package.py | 3 ++- var/spack/repos/builtin/packages/cdd/package.py | 9 +++++++-- var/spack/repos/builtin/packages/cddlib/package.py | 17 ++++++++++++++--- var/spack/repos/builtin/packages/lrslib/package.py | 16 ++++++++++------ var/spack/repos/builtin/packages/nauty/package.py | 12 +++++++++--- var/spack/repos/builtin/packages/panda/package.py | 5 +++-- var/spack/repos/builtin/packages/polymake/package.py | 2 ++ var/spack/repos/builtin/packages/porta/package.py | 3 ++- var/spack/repos/builtin/packages/sympol/package.py | 1 + 9 files changed, 50 insertions(+), 18 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/bliss/package.py b/var/spack/repos/builtin/packages/bliss/package.py index 16029ac012..a81a806807 100644 --- a/var/spack/repos/builtin/packages/bliss/package.py +++ b/var/spack/repos/builtin/packages/bliss/package.py @@ -25,6 +25,7 @@ from spack import * + class Bliss(Package): """bliss: A Tool for Computing Automorphism Groups and Canonical Labelings of Graphs""" @@ -37,7 +38,7 @@ class Bliss(Package): # Note: Bliss can also be built without gmp, but we don't support this yet depends_on("gmp") - depends_on("libtool") + depends_on("libtool", type='build') patch("Makefile.spack.patch") diff --git a/var/spack/repos/builtin/packages/cdd/package.py b/var/spack/repos/builtin/packages/cdd/package.py index f48af165fa..8896942bae 100644 --- a/var/spack/repos/builtin/packages/cdd/package.py +++ b/var/spack/repos/builtin/packages/cdd/package.py @@ -25,6 +25,7 @@ from spack import * + class Cdd(Package): """The program cdd+ (cdd, respectively) is a C++ (ANSI C) implementation of the Double Description Method [MRTT53] for @@ -34,9 +35,13 @@ class Cdd(Package): homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/cdd.html" url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-061a.tar.gz" - version('061a', '22c24a7a9349dd7ec0e24531925a02d9') + def url_for_version(self, version): + return ("ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-%s.tar.gz" % + str(version.dotted()).replace('.', '')) + + version('0.61a', '22c24a7a9349dd7ec0e24531925a02d9') - depends_on("libtool") + depends_on("libtool", type="build") patch("Makefile.spack.patch") diff --git a/var/spack/repos/builtin/packages/cddlib/package.py b/var/spack/repos/builtin/packages/cddlib/package.py index 3d32f5961f..7454c0bb84 100644 --- a/var/spack/repos/builtin/packages/cddlib/package.py +++ b/var/spack/repos/builtin/packages/cddlib/package.py @@ -25,21 +25,32 @@ from spack import * + class Cddlib(Package): - """The C-library cddlib is a C implementation of the Double Description + """The C-library cddlib is a C implementation of the Double Description Method of Motzkin et al. for generating all vertices (i.e. extreme points) and extreme rays of a general convex polyhedron in R^d given by a system of linear inequalities""" homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/" + # This is the original download url. It is currently down [2016-08-23], + # but should be reinstated or updated once the issue is resolved. # url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cddlib-094h.tar.gz" url = "http://pkgs.fedoraproject.org/lookaside/pkgs/cddlib/cddlib-094h.tar.gz/1467d270860bbcb26d3ebae424690e7c/cddlib-094h.tar.gz" - version('094h', '1467d270860bbcb26d3ebae424690e7c') + def url_for_version(self, version): + # Since the commit id is part of the version, we can't + # auto-generate the string, and we need to explicitly list all + # known versions here. Currently, there is only one version. + if str(version) == '0.94h': + return "http://pkgs.fedoraproject.org/lookaside/pkgs/cddlib/cddlib-094h.tar.gz/1467d270860bbcb26d3ebae424690e7c/cddlib-094h.tar.gz" + raise InstallError("Unsupported version %s" % str(version)) + + version('0.94h', '1467d270860bbcb26d3ebae424690e7c') # Note: It should be possible to build cddlib also without gmp depends_on("gmp") - depends_on("libtool") + depends_on("libtool", type="build") def install(self, spec, prefix): configure("--prefix=%s" % prefix) diff --git a/var/spack/repos/builtin/packages/lrslib/package.py b/var/spack/repos/builtin/packages/lrslib/package.py index 9f02d7c979..b56333541f 100644 --- a/var/spack/repos/builtin/packages/lrslib/package.py +++ b/var/spack/repos/builtin/packages/lrslib/package.py @@ -25,24 +25,28 @@ from spack import * + class Lrslib(Package): """lrslib Ver 6.2 is a self-contained ANSI C implementation of the reverse search algorithm for vertex enumeration/convex hull problems and comes with a choice of three arithmetic packages""" homepage = "http://cgm.cs.mcgill.ca/~avis/C/lrs.html" url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-062.tar.gz" + def url_for_version(self, version): + return ("http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-%s.tar.gz" % + ('0' + str(version).replace('.', ''))) - version('062', 'be5da7b3b90cc2be628dcade90c5d1b9') - version('061', '0b3687c8693cd7d1f234a3f65e147551') - version('060', 'd600a2e62969ad03f7ab2f85f1b3709c') - version('051', 'cca323eee8bf76f598a13d7bf67cc13d') - version('043', '86dd9a45d20a3a0069f77e61be5b46ad') + version('6.2', 'be5da7b3b90cc2be628dcade90c5d1b9') + version('6.1', '0b3687c8693cd7d1f234a3f65e147551') + version('6.0', 'd600a2e62969ad03f7ab2f85f1b3709c') + version('5.1', 'cca323eee8bf76f598a13d7bf67cc13d') + version('4.3', '86dd9a45d20a3a0069f77e61be5b46ad') # Note: lrslib can also be built with Boost, and probably without gmp # depends_on("boost") depends_on("gmp") - depends_on("libtool") + depends_on("libtool", type="build") patch("Makefile.spack.patch") diff --git a/var/spack/repos/builtin/packages/nauty/package.py b/var/spack/repos/builtin/packages/nauty/package.py index 564855e453..167edfe896 100644 --- a/var/spack/repos/builtin/packages/nauty/package.py +++ b/var/spack/repos/builtin/packages/nauty/package.py @@ -26,14 +26,20 @@ import shutil from spack import * + class Nauty(Package): """nauty and Traces are programs for computing automorphism groups of graphsq and digraphs""" homepage = "http://pallini.di.uniroma1.it/index.html" - url = "http://pallini.di.uniroma1.it/nauty26r5.tar.gz" + url = "http://pallini.di.uniroma1.it/nauty26r7.tar.gz" + + def url_for_version(self, version): + return ("http://pallini.di.uniroma1.it/nauty%s.tar.gz" % + str(version).replace('.', '')) - version('26r5', '91b03a7b069962e94fc9aac8831ce8d2') - version('25r9', 'e8ecd08b0892a1fb13329c147f08de6d') + version('2.6r7', 'b2b18e03ea7698db3fbe06c5d76ad8fe') + version('2.6r5', '91b03a7b069962e94fc9aac8831ce8d2') + version('2.5r9', 'e8ecd08b0892a1fb13329c147f08de6d') def install(self, spec, prefix): configure('--prefix=%s' % prefix) diff --git a/var/spack/repos/builtin/packages/panda/package.py b/var/spack/repos/builtin/packages/panda/package.py index ecfe5e1170..e30c2c869d 100644 --- a/var/spack/repos/builtin/packages/panda/package.py +++ b/var/spack/repos/builtin/packages/panda/package.py @@ -25,16 +25,17 @@ from spack import * + class Panda(Package): """PANDA: Parallel AdjaceNcy Decomposition Algorithm""" homepage = "http://comopt.ifi.uni-heidelberg.de/software/PANDA/index.html" url = "http://comopt.ifi.uni-heidelberg.de/software/PANDA/downloads/current_panda.tar" - version('panda', 'b06dc312ee56e13eefea9c915b70fcef') + version('current', 'b06dc312ee56e13eefea9c915b70fcef') # Note: Panda can also be built without MPI support - depends_on("cmake") + depends_on("cmake", type="build") depends_on("mpi") def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/polymake/package.py b/var/spack/repos/builtin/packages/polymake/package.py index a5c2c053ab..c0bb9082ae 100644 --- a/var/spack/repos/builtin/packages/polymake/package.py +++ b/var/spack/repos/builtin/packages/polymake/package.py @@ -25,11 +25,13 @@ from spack import * + class Polymake(Package): """polymake is open source software for research in polyhedral geometry""" homepage = "https://polymake.org/doku.php" url = "https://polymake.org/lib/exe/fetch.php/download/polymake-3.0r1.tar.bz2" + version('3.0r2', '08584547589f052ea50e2148109202ab') version('3.0r1', '63ecbecf9697c6826724d8a041d2cac0') # Note: Could also be built with nauty instead of bliss diff --git a/var/spack/repos/builtin/packages/porta/package.py b/var/spack/repos/builtin/packages/porta/package.py index a11a8d477c..b620daf78f 100644 --- a/var/spack/repos/builtin/packages/porta/package.py +++ b/var/spack/repos/builtin/packages/porta/package.py @@ -25,6 +25,7 @@ from spack import * + class Porta(Package): """PORTA is a collection of routines for analyzing polytopes and polyhedra""" @@ -33,7 +34,7 @@ class Porta(Package): version('1.4.1', '585179bf19d214ed364663a5d17bd5fc') - depends_on("libtool") + depends_on("libtool", type="build") patch("Makefile.spack.patch") diff --git a/var/spack/repos/builtin/packages/sympol/package.py b/var/spack/repos/builtin/packages/sympol/package.py index 22cadb137b..71ecc0a128 100644 --- a/var/spack/repos/builtin/packages/sympol/package.py +++ b/var/spack/repos/builtin/packages/sympol/package.py @@ -25,6 +25,7 @@ from spack import * + class Sympol(Package): """SymPol is a C++ tool to work with symmetric polyhedra""" homepage = "http://www.math.uni-rostock.de/~rehn/software/sympol.html" -- cgit v1.2.3-70-g09d2 From 05f5ba4bf9c6fa68427525301e2a42fed76d8682 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Tue, 23 Aug 2016 14:57:29 -0400 Subject: Correct flake8 errors --- var/spack/repos/builtin/packages/cddlib/package.py | 8 ++++---- var/spack/repos/builtin/packages/lrslib/package.py | 1 + 2 files changed, 5 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cddlib/package.py b/var/spack/repos/builtin/packages/cddlib/package.py index 7454c0bb84..ced5f46d1f 100644 --- a/var/spack/repos/builtin/packages/cddlib/package.py +++ b/var/spack/repos/builtin/packages/cddlib/package.py @@ -27,15 +27,15 @@ from spack import * class Cddlib(Package): - """The C-library cddlib is a C implementation of the Double Description + """The C-library cddlib is a C implementation of the Double Description Method of Motzkin et al. for generating all vertices (i.e. extreme points) - and extreme rays of a general convex polyhedron in R^d given by a system + and extreme rays of a general convex polyhedron in R^d given by a system of linear inequalities""" homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/" # This is the original download url. It is currently down [2016-08-23], # but should be reinstated or updated once the issue is resolved. - # url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cddlib-094h.tar.gz" - url = "http://pkgs.fedoraproject.org/lookaside/pkgs/cddlib/cddlib-094h.tar.gz/1467d270860bbcb26d3ebae424690e7c/cddlib-094h.tar.gz" + # url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cddlib-094h.tar.gz" + url = "http://pkgs.fedoraproject.org/lookaside/pkgs/cddlib/cddlib-094h.tar.gz/1467d270860bbcb26d3ebae424690e7c/cddlib-094h.tar.gz" def url_for_version(self, version): # Since the commit id is part of the version, we can't diff --git a/var/spack/repos/builtin/packages/lrslib/package.py b/var/spack/repos/builtin/packages/lrslib/package.py index b56333541f..68a907ea59 100644 --- a/var/spack/repos/builtin/packages/lrslib/package.py +++ b/var/spack/repos/builtin/packages/lrslib/package.py @@ -32,6 +32,7 @@ class Lrslib(Package): problems and comes with a choice of three arithmetic packages""" homepage = "http://cgm.cs.mcgill.ca/~avis/C/lrs.html" url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-062.tar.gz" + def url_for_version(self, version): return ("http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-%s.tar.gz" % ('0' + str(version).replace('.', ''))) -- cgit v1.2.3-70-g09d2 From 3194f2001b4e9061ab5e23a67a7bb2fa2b050fc1 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Tue, 23 Aug 2016 15:35:43 -0400 Subject: Update git to 2.9.3 --- var/spack/repos/builtin/packages/git/package.py | 7 +++++++ 1 file changed, 7 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/git/package.py b/var/spack/repos/builtin/packages/git/package.py index 3cc879088d..ed058e0a68 100644 --- a/var/spack/repos/builtin/packages/git/package.py +++ b/var/spack/repos/builtin/packages/git/package.py @@ -32,6 +32,13 @@ class Git(Package): homepage = "http://git-scm.com" url = "https://github.com/git/git/tarball/v2.7.1" + version('2.9.3', 'b0edfc0f3cb046aec7ed68a4b7282a75') + version('2.9.2', '3ff8a9b30fd5c99a02e6d6585ab543fc') + version('2.9.1', 'a5d806743a992300b45f734d1667ddd2') + version('2.9.0', 'bf33a13c2adc05bc9d654c415332bc65') + version('2.8.4', '86afb10254c3803894c9863fb5896bb6') + version('2.8.3', '0e19f31f96f9364fd247b8dc737dacfd') + version('2.8.2', '3d55550880af98f6e35c7f1d7c5aecfe') version('2.8.1', '1308448d95afa41a4135903f22262fc8') version('2.8.0', 'eca687e46e9750121638f258cff8317b') version('2.7.3', 'fa1c008b56618c355a32ba4a678305f6') -- cgit v1.2.3-70-g09d2 From 459b6eae1105aaeefa2f86f925caa8ccb3fcdc16 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Tue, 23 Aug 2016 22:15:38 +0200 Subject: nwchem: add another patch --- var/spack/repos/builtin/packages/nwchem/Util_getppn.patch | 15 +++++++++++++++ var/spack/repos/builtin/packages/nwchem/package.py | 2 +- 2 files changed, 16 insertions(+), 1 deletion(-) create mode 100644 var/spack/repos/builtin/packages/nwchem/Util_getppn.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch new file mode 100644 index 0000000000..5bc7607050 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch @@ -0,0 +1,15 @@ +Index: src/util/util_getppn.c +=================================================================== +--- src/util/util_getppn.c (revision 27443) ++++ src/util/util_getppn.c (working copy) +@@ -32,7 +33,9 @@ + void FATR util_getppn_(Integer *ppn_out){ + + #if defined(__bgq__) +- *ppn_out = Kernel_ProcessCount(); ++ *ppn_out = (Integer) Kernel_ProcessCount(); ++ return; ++ if(0) { + #elif MPI_VERSION >= 3 + + int err; diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 3e5d37145d..06816429f5 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -59,7 +59,7 @@ class Nwchem(Package): patch('tddft_mxvec20.patch', when='@6.6', level=0) patch('tools_lib64.patch', when='@6.6', level=0) patch('txs_gcc6.patch', when='@6.6', level=0) - # patch('util_getppn.patch', when='@6.6', level=0) # FAILS + patch('Util_getppn.patch', when='@6.6', level=0) patch('xccvs98.patch', when='@6.6', level=0) patch('zgesdv.patch', when='@6.6', level=0) -- cgit v1.2.3-70-g09d2 From dae219d5c3b08e50f04c14508638a3ba30f3b615 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Tue, 23 Aug 2016 22:24:16 +0200 Subject: nwchem: add another patch --- .../builtin/packages/nwchem/Gcc6_macs_optfix.patch | 40 ++++++++++++++++++++++ var/spack/repos/builtin/packages/nwchem/package.py | 1 + 2 files changed, 41 insertions(+) create mode 100644 var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch new file mode 100644 index 0000000000..6d903923b5 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch @@ -0,0 +1,40 @@ +Index: src/config/makefile.h +=================================================================== +--- src/config/makefile.h (revision 28470) ++++ src/config/makefile.h (revision 28471) +@@ -910,6 +910,7 @@ + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) ++ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) + endif + ifeq ($(GNU_GE_4_6),true) + DEFINES += -DGCC46 +@@ -921,6 +922,9 @@ + + FOPTIONS += -Warray-bounds + endif ++ ifeq ($(GNU_GE_6),true) ++ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks ++ endif + ifdef USE_OPENMP + FOPTIONS += -fopenmp + LDOPTIONS += -fopenmp +@@ -1067,6 +1071,7 @@ + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) ++ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) + ifeq ($(GNU_GE_4_6),true) + DEFINES += -DGCC46 + endif +@@ -1076,6 +1081,9 @@ + #gone FFLAGS_FORGA += -fno-aggressive-loop-optimizations + FOPTIONS += -Warray-bounds + endif # GNU_GE_4_8 ++ ifeq ($(GNU_GE_6),true) ++ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks ++ endif + endif # GNUMAJOR + + ifdef USE_OPENMP diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 06816429f5..43619c143a 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -62,6 +62,7 @@ class Nwchem(Package): patch('Util_getppn.patch', when='@6.6', level=0) patch('xccvs98.patch', when='@6.6', level=0) patch('zgesdv.patch', when='@6.6', level=0) + patch('Gcc6_macs_optfix.patch', when='@6.6', level=0) def install(self, spec, prefix): # see http://www.nwchem-sw.org/index.php/Compiling_NWChem -- cgit v1.2.3-70-g09d2 From 6d2d5806b5ebfbbf75490ead40f6041026ea95e7 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Wed, 24 Aug 2016 13:40:02 +0200 Subject: nwchem: add python module --- var/spack/repos/builtin/packages/nwchem/package.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 43619c143a..0dcd249f74 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -40,7 +40,7 @@ class Nwchem(Package): depends_on('mpi') depends_on('scalapack') - depends_on('python@2.7:2.8', type='build') + depends_on('python@2.7:2.8', type=nolink) # patches for 6.6-27746: # TODO: add support for achived patches, i.e. @@ -73,6 +73,7 @@ class Nwchem(Package): 'MPI_LOC=%s' % spec['mpi'].prefix, 'USE_PYTHONCONFIG=y', 'PYTHONVERSION=%s' % spec['python'].version.up_to(2), + 'PYTHONHOME=%s' % spec['python'].prefix, 'BLASOPT=%s %s' % ( to_link_flags(spec['lapack'].lapack_shared_lib), to_link_flags(spec['blas'].blas_shared_lib)), @@ -80,7 +81,7 @@ class Nwchem(Package): 'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib), 'USE_SCALAPACK=y', 'SCALAPACK=%s' % spec['scalapack'].fc_link, - 'NWCHEM_MODULES=all', + 'NWCHEM_MODULES=all python', 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max ]) -- cgit v1.2.3-70-g09d2 From d154f151aa3a8d79dd19d3c63dc1ea185e72ffc4 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Wed, 24 Aug 2016 15:50:58 +0200 Subject: py-cclib: new package --- .../repos/builtin/packages/py-cclib/package.py | 42 ++++++++++++++++++++++ 1 file changed, 42 insertions(+) create mode 100644 var/spack/repos/builtin/packages/py-cclib/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-cclib/package.py b/var/spack/repos/builtin/packages/py-cclib/package.py new file mode 100644 index 0000000000..33b1d25c7e --- /dev/null +++ b/var/spack/repos/builtin/packages/py-cclib/package.py @@ -0,0 +1,42 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyCclib(Package): + """Open source library for parsing and interpreting the results of + computational chemistry packages""" + + homepage = "https://cclib.github.io/" + url = "https://github.com/cclib/cclib/releases/download/v1.5/cclib-1.5.tar.gz" + + version('1.5', 'c06940101c4796bce82036b13fecb73c') + + extends('python') + + depends_on('py-numpy@1.5:', type=nolink) + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) -- cgit v1.2.3-70-g09d2 From 41750ce70d698240d00603e66b8053f45a8b6dd5 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Wed, 24 Aug 2016 10:45:13 -0400 Subject: Update cmake to 3.6.1 --- var/spack/repos/builtin/packages/cmake/package.py | 1 + 1 file changed, 1 insertion(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index 90a7c20d19..6b46d8a9ae 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -31,6 +31,7 @@ class Cmake(Package): homepage = 'https://www.cmake.org' url = 'https://cmake.org/files/v3.4/cmake-3.4.3.tar.gz' + version('3.6.1', 'd6dd661380adacdb12f41b926ec99545') version('3.6.0', 'aa40fbecf49d99c083415c2411d12db9') version('3.5.2', '701386a1b5ec95f8d1075ecf96383e02') version('3.5.1', 'ca051f4a66375c89d1a524e726da0296') -- cgit v1.2.3-70-g09d2 From 5970b7a00ab3c831ab3cae2307d4b15b486fac9a Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 24 Aug 2016 10:34:20 -0500 Subject: Only run tests if explicitly requested --- var/spack/repos/builtin/packages/fftw/package.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/fftw/package.py b/var/spack/repos/builtin/packages/fftw/package.py index 37d272e9c9..3069e39226 100644 --- a/var/spack/repos/builtin/packages/fftw/package.py +++ b/var/spack/repos/builtin/packages/fftw/package.py @@ -79,21 +79,25 @@ class Fftw(Package): configure(*options) make() - make("check") + if self.run_tests: + make("check") make("install") if '+float' in spec: configure('--enable-float', *options) make() - make("check") + if self.run_tests: + make("check") make("install") if '+long_double' in spec: configure('--enable-long-double', *options) make() - make("check") + if self.run_tests: + make("check") make("install") if '+quad' in spec: configure('--enable-quad-precision', *options) make() - make("check") + if self.run_tests: + make("check") make("install") -- cgit v1.2.3-70-g09d2 From 70bb1f1707b5f6ce8a0c79a2cf51a8f27b9dc67f Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 24 Aug 2016 14:39:05 -0500 Subject: Reduce number of variants, just use system or no-system libs --- var/spack/repos/builtin/packages/cmake/package.py | 43 ++++++++---------- .../repos/builtin/packages/libarchive/package.py | 51 +++++----------------- 2 files changed, 30 insertions(+), 64 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index 4e2c37993c..19b9b45d17 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -42,25 +42,19 @@ class Cmake(Package): version('3.0.2', 'db4c687a31444a929d2fdc36c4dfb95f') version('2.8.10.2', '097278785da7182ec0aea8769d06860c') - variant('curl', default=True, description='Build external curl library') - variant('expat', default=True, description='Build external expat library') - # variant('jsoncpp', default=True, description='Build external jsoncpp library') # NOQA: ignore=E501 - variant('zlib', default=True, description='Build external zlib library') - variant('bzip2', default=True, description='Build external bzip2 library') - variant('xz', default=True, description='Build external lzma library') - variant('archive', default=True, description='Build external archive library') + variant('ownlibs', default=False, description='Use CMake-provided third-party libraries') variant('qt', default=False, description='Enables the build of cmake-gui') variant('doc', default=False, description='Enables the generation of html and man page documentation') variant('openssl', default=True, description="Enables CMake's OpenSSL features") variant('ncurses', default=True, description='Enables the build of the ncurses gui') - depends_on('curl', when='+curl') - depends_on('expat', when='+expat') - # depends_on('jsoncpp', when='+jsoncpp') # circular dependency - depends_on('zlib', when='+zlib') - depends_on('bzip2', when='+bzip2') - depends_on('xz', when='+xz') - depends_on('libarchive', when='+archive') + depends_on('curl', when='~ownlibs') + depends_on('expat', when='~ownlibs') + # depends_on('jsoncpp', when='~ownlibs') # circular dependency + depends_on('zlib', when='~ownlibs') + depends_on('bzip2', when='~ownlibs') + depends_on('xz', when='~ownlibs') + depends_on('libarchive', when='~ownlibs') depends_on('qt', when='+qt') depends_on('python@2.7.11:', when='+doc', type='build') depends_on('py-sphinx', when='+doc', type='build') @@ -92,22 +86,21 @@ class Cmake(Package): # Consistency check self.validate(spec) - def variant_to_bool(variant): - return 'system' if variant in spec else 'no-system' - - # configure, build, install: options = [ '--prefix={0}'.format(prefix), '--parallel={0}'.format(make_jobs), - '--{0}-curl'.format(variant_to_bool('+curl')), - '--{0}-expat'.format(variant_to_bool('+expat')), - '--{0}-jsoncpp'.format(variant_to_bool('+jsoncpp')), - '--{0}-zlib'.format(variant_to_bool('+zlib')), - '--{0}-bzip2'.format(variant_to_bool('+bzip2')), - '--{0}-liblzma'.format(variant_to_bool('+xz')), - '--{0}-libarchive'.format(variant_to_bool('+archive')) + # jsoncpp requires CMake to build + # use CMake-provided library to avoid circular dependency + '--no-system-jsoncpp' ] + if '+ownlibs' in spec: + # Build and link to the CMake-provided third-party libraries + options.append('--no-system-libs') + else: + # Build and link to the Spack-installed third-party libraries + options.append('--system-libs') + if '+qt' in spec: options.append('--qt-gui') else: diff --git a/var/spack/repos/builtin/packages/libarchive/package.py b/var/spack/repos/builtin/packages/libarchive/package.py index 387af47b26..6278563875 100644 --- a/var/spack/repos/builtin/packages/libarchive/package.py +++ b/var/spack/repos/builtin/packages/libarchive/package.py @@ -28,6 +28,7 @@ from spack import * class Libarchive(Package): """libarchive: C library and command-line tools for reading and writing tar, cpio, zip, ISO, and other archive formats.""" + homepage = "http://www.libarchive.org" url = "http://www.libarchive.org/downloads/libarchive-3.1.2.tar.gz" @@ -36,47 +37,19 @@ class Libarchive(Package): version('3.1.1', '1f3d883daf7161a0065e42a15bbf168f') version('3.1.0', '095a287bb1fd687ab50c85955692bf3a') - variant('zlib', default=True, description='Build support for gzip through zlib') - variant('bzip2', default=True, description='Build support for bzip2 through bz2lib') - variant('lzma', default=True, description='Build support for lzma through lzmadec') - variant('lz4', default=True, description='Build support for lz4 through liblz4') - variant('xz', default=True, description='Build support for xz through lzma') - variant('lzo', default=True, description='Build support for lzop through liblzo2') - variant('nettle', default=True, description='Build with crypto support from Nettle') - variant('openssl', default=True, description='Build support for mtree and xar hashes through openssl') - variant('libxml2', default=True, description='Build support for xar through libxml2') - variant('expat', default=True, description='Build support for xar through expat') - - depends_on('zlib', when='+zlib') - depends_on('bzip2', when='+bzip2') - depends_on('lzma', when='+lzma') - depends_on('lz4', when='+lz4') - depends_on('xz', when='+xz') - depends_on('lzo', when='+lzo') - depends_on('nettle', when='+nettle') - depends_on('openssl', when='+openssl') - depends_on('libxml2', when='+libxml2') - depends_on('expat', when='+expat') + depends_on('zlib') + depends_on('bzip2') + depends_on('lzma') + depends_on('lz4') + depends_on('xz') + depends_on('lzo') + depends_on('nettle') + depends_on('openssl') + depends_on('libxml2') + depends_on('expat') def install(self, spec, prefix): - def variant_to_bool(variant): - return 'with' if variant in spec else 'without' - - config_args = [ - '--prefix={0}'.format(prefix), - '--{0}-zlib'.format(variant_to_bool('+zlib')), - '--{0}-bz2lib'.format(variant_to_bool('+bzip2')), - '--{0}-lzmadec'.format(variant_to_bool('+lzma')), - '--{0}-lz4'.format(variant_to_bool('+lz4')), - '--{0}-lzma'.format(variant_to_bool('+xz')), - '--{0}-lzo2'.format(variant_to_bool('+lzo')), - '--{0}-nettle'.format(variant_to_bool('+nettle')), - '--{0}-openssl'.format(variant_to_bool('+openssl')), - '--{0}-xml2'.format(variant_to_bool('+libxml2')), - '--{0}-expat'.format(variant_to_bool('+expat')) - ] - - configure(*config_args) + configure('--prefix={0}'.format(prefix)) make() # make('check') # cannot build test suite with Intel compilers -- cgit v1.2.3-70-g09d2 From eace068788956fbceb240f41949af54fa62db82c Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 24 Aug 2016 15:21:23 -0500 Subject: Use self.run_tests for make check --- var/spack/repos/builtin/packages/cmake/package.py | 3 ++- var/spack/repos/builtin/packages/expat/package.py | 3 ++- var/spack/repos/builtin/packages/jsoncpp/package.py | 3 ++- var/spack/repos/builtin/packages/libarchive/package.py | 3 ++- var/spack/repos/builtin/packages/libxml2/package.py | 3 ++- var/spack/repos/builtin/packages/lz4/package.py | 3 ++- var/spack/repos/builtin/packages/lzma/package.py | 3 ++- var/spack/repos/builtin/packages/lzo/package.py | 5 +++-- var/spack/repos/builtin/packages/nettle/package.py | 3 ++- var/spack/repos/builtin/packages/xz/package.py | 3 ++- var/spack/repos/builtin/packages/zlib/package.py | 3 ++- 11 files changed, 23 insertions(+), 12 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index 19b9b45d17..0c16adcef7 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -118,5 +118,6 @@ class Cmake(Package): bootstrap(*options) make() - # make('test') # some tests fail, takes forever + if self.run_tests: + make('test') # some tests fail, takes forever make('install') diff --git a/var/spack/repos/builtin/packages/expat/package.py b/var/spack/repos/builtin/packages/expat/package.py index 7e56bddd15..0262bf1e3f 100644 --- a/var/spack/repos/builtin/packages/expat/package.py +++ b/var/spack/repos/builtin/packages/expat/package.py @@ -38,5 +38,6 @@ class Expat(Package): configure('--prefix={0}'.format(prefix)) make() - make('check') + if self.run_tests: + make('check') make('install') diff --git a/var/spack/repos/builtin/packages/jsoncpp/package.py b/var/spack/repos/builtin/packages/jsoncpp/package.py index 77f18cb6ab..5169b338ee 100644 --- a/var/spack/repos/builtin/packages/jsoncpp/package.py +++ b/var/spack/repos/builtin/packages/jsoncpp/package.py @@ -44,5 +44,6 @@ class Jsoncpp(Package): cmake('..', '-DBUILD_SHARED_LIBS=ON', *std_cmake_args) make() - # make('test') # Python needed to run tests + if self.run_tests: + make('test') # Python needed to run tests make('install') diff --git a/var/spack/repos/builtin/packages/libarchive/package.py b/var/spack/repos/builtin/packages/libarchive/package.py index 6278563875..e439bf894f 100644 --- a/var/spack/repos/builtin/packages/libarchive/package.py +++ b/var/spack/repos/builtin/packages/libarchive/package.py @@ -52,5 +52,6 @@ class Libarchive(Package): configure('--prefix={0}'.format(prefix)) make() - # make('check') # cannot build test suite with Intel compilers + if self.run_tests: + make('check') # cannot build test suite with Intel compilers make('install') diff --git a/var/spack/repos/builtin/packages/libxml2/package.py b/var/spack/repos/builtin/packages/libxml2/package.py index 6b25097bcd..0b55fe4d30 100644 --- a/var/spack/repos/builtin/packages/libxml2/package.py +++ b/var/spack/repos/builtin/packages/libxml2/package.py @@ -55,5 +55,6 @@ class Libxml2(Package): configure('--prefix={0}'.format(prefix), *python_args) make() - make('check') + if self.run_tests: + make('check') make('install') diff --git a/var/spack/repos/builtin/packages/lz4/package.py b/var/spack/repos/builtin/packages/lz4/package.py index 89356a607c..de7e566e70 100644 --- a/var/spack/repos/builtin/packages/lz4/package.py +++ b/var/spack/repos/builtin/packages/lz4/package.py @@ -40,5 +40,6 @@ class Lz4(Package): def install(self, spec, prefix): make() - # make('test') # requires valgrind to be installed + if self.run_tests: + make('test') # requires valgrind to be installed make('install', 'PREFIX={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/lzma/package.py b/var/spack/repos/builtin/packages/lzma/package.py index f363569930..23d697ffe8 100644 --- a/var/spack/repos/builtin/packages/lzma/package.py +++ b/var/spack/repos/builtin/packages/lzma/package.py @@ -44,5 +44,6 @@ class Lzma(Package): configure('--prefix={0}'.format(prefix)) make() - make('check') + if self.run_tests: + make('check') # one of the tests fails for me make('install') diff --git a/var/spack/repos/builtin/packages/lzo/package.py b/var/spack/repos/builtin/packages/lzo/package.py index 7702186cbd..172e57d0cd 100644 --- a/var/spack/repos/builtin/packages/lzo/package.py +++ b/var/spack/repos/builtin/packages/lzo/package.py @@ -45,6 +45,7 @@ class Lzo(Package): ] configure(*configure_args) make() - make('check') - make('test') # more exhaustive test + if self.run_tests: + make('check') + make('test') # more exhaustive test make('install') diff --git a/var/spack/repos/builtin/packages/nettle/package.py b/var/spack/repos/builtin/packages/nettle/package.py index bf49423605..b4c873a8a1 100644 --- a/var/spack/repos/builtin/packages/nettle/package.py +++ b/var/spack/repos/builtin/packages/nettle/package.py @@ -41,5 +41,6 @@ class Nettle(Package): configure('--prefix={0}'.format(prefix)) make() - make('check') + if self.run_tests: + make('check') make('install') diff --git a/var/spack/repos/builtin/packages/xz/package.py b/var/spack/repos/builtin/packages/xz/package.py index 815d898504..8b0609f50e 100644 --- a/var/spack/repos/builtin/packages/xz/package.py +++ b/var/spack/repos/builtin/packages/xz/package.py @@ -40,5 +40,6 @@ class Xz(Package): configure('--prefix={0}'.format(prefix)) make() - make('check') + if self.run_tests: + make('check') make('install') diff --git a/var/spack/repos/builtin/packages/zlib/package.py b/var/spack/repos/builtin/packages/zlib/package.py index 8834a05804..6f4d8a5bb8 100644 --- a/var/spack/repos/builtin/packages/zlib/package.py +++ b/var/spack/repos/builtin/packages/zlib/package.py @@ -38,5 +38,6 @@ class Zlib(Package): configure('--prefix={0}'.format(prefix)) make() - make('test') + if self.run_tests: + make('test') make('install') -- cgit v1.2.3-70-g09d2 From 93cb2db531ef16c86fc1875e055837ec86c2f69e Mon Sep 17 00:00:00 2001 From: Todd Gamblin Date: Wed, 24 Aug 2016 14:10:12 -0700 Subject: Fix build dependency. --- var/spack/repos/builtin/packages/sympol/package.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/sympol/package.py b/var/spack/repos/builtin/packages/sympol/package.py index 71ecc0a128..7ce4995f03 100644 --- a/var/spack/repos/builtin/packages/sympol/package.py +++ b/var/spack/repos/builtin/packages/sympol/package.py @@ -33,9 +33,10 @@ class Sympol(Package): version('0.1.8', '7cba1997f8532c754cb7259bf70caacb') + depends_on("cmake", type='build') + depends_on("bliss") depends_on("boost") - depends_on("cmake") depends_on("gmp") depends_on("lrslib") -- cgit v1.2.3-70-g09d2 From 2ddaabed257e04c292b8e6e3954fff675b35907e Mon Sep 17 00:00:00 2001 From: "Kelly (KT) Thompson" Date: Wed, 24 Aug 2016 15:57:28 -0600 Subject: + Boost: fix recipe for intel compilers. This is the same patch provided by PR #550, but rebased against the current develop branch. It also passes the flake8 checks. --- var/spack/repos/builtin/packages/boost/package.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/boost/package.py b/var/spack/repos/builtin/packages/boost/package.py index 690a05a150..0d4ccc7ea3 100644 --- a/var/spack/repos/builtin/packages/boost/package.py +++ b/var/spack/repos/builtin/packages/boost/package.py @@ -23,7 +23,6 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * -import spack import sys import os @@ -114,7 +113,8 @@ class Boost(Package): description="Build single-threaded versions of libraries") variant('icu_support', default=False, description="Include ICU support (for regex/locale libraries)") - variant('graph', default=False, description="Build the Boost Graph library") + variant('graph', default=False, + description="Build the Boost Graph library") depends_on('icu', when='+icu_support') depends_on('python', when='+python') @@ -138,11 +138,15 @@ class Boost(Package): def determine_toolset(self, spec): if spec.satisfies("platform=darwin"): return 'darwin' + else: + platform = 'linux' toolsets = {'g++': 'gcc', 'icpc': 'intel', 'clang++': 'clang'} + if spec.satisfies('@1.47:'): + toolsets['icpc'] += '-' + platform for cc, toolset in toolsets.iteritems(): if cc in self.compiler.cxx_names: return toolset @@ -160,16 +164,13 @@ class Boost(Package): join_path(spec['python'].prefix.bin, 'python')) with open('user-config.jam', 'w') as f: - compiler_wrapper = join_path(spack.build_env_path, 'c++') - f.write("using {0} : : {1} ;\n".format(boostToolsetId, - compiler_wrapper)) if '+mpi' in spec: f.write('using mpi : %s ;\n' % join_path(spec['mpi'].prefix.bin, 'mpicxx')) if '+python' in spec: f.write('using python : %s : %s ;\n' % - (spec['python'].version, + (spec['python'].version.up_to(2), join_path(spec['python'].prefix.bin, 'python'))) def determine_b2_options(self, spec, options): @@ -202,7 +203,6 @@ class Boost(Package): multithreaded} must be enabled""") options.extend([ - 'toolset=%s' % self.determine_toolset(spec), 'link=%s' % ','.join(linkTypes), '--layout=tagged']) -- cgit v1.2.3-70-g09d2 From 07e0da24c5614533a93c392cf2b6f03c8b00b949 Mon Sep 17 00:00:00 2001 From: Andrew Williams Date: Thu, 25 Aug 2016 10:21:56 +0100 Subject: Reverted url to point to tarball rather than git tag --- var/spack/repos/builtin/packages/plumed/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index 02d9852add..79632abf38 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -41,9 +41,9 @@ class Plumed(Package): and C/C++ codes. """ homepage = 'http://www.plumed.org/' - url = 'https://github.com/plumed/plumed2' + url = 'https://github.com/plumed/plumed2/archive/v2.2.3.tar.gz' - version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3') + version('2.2.3', 'a6e3863e40aac07eb8cf739cbd14ecf8') # Variants. PLUMED by default builds a number of optional modules. # The ones listed here are not built by default for various reasons, -- cgit v1.2.3-70-g09d2 From db7c3d2de658e8540dba6f0f75b75e14f9316fb9 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 28 Aug 2016 20:31:15 -0400 Subject: New package for the Mercurial (hg) version control system (#1644) * New package "mercurial" * Disable self-checks The self-checks require subversion, which we don't want to require. --- .../repos/builtin/packages/mercurial/package.py | 44 ++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 var/spack/repos/builtin/packages/mercurial/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/mercurial/package.py b/var/spack/repos/builtin/packages/mercurial/package.py new file mode 100644 index 0000000000..e51069662f --- /dev/null +++ b/var/spack/repos/builtin/packages/mercurial/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Mercurial(Package): + """Mercurial is a free, distributed source control management tool.""" + homepage = "https://www.mercurial-scm.org" + url = "https://www.mercurial-scm.org/release/mercurial-3.9.tar.gz" + + version('3.9' , 'e2b355da744e94747daae3a5339d28a0') + version('3.8.4', 'cec2c3db688cb87142809089c6ae13e9') + version('3.8.3', '97aced7018614eeccc9621a3dea35fda') + version('3.8.2', 'c38daa0cbe264fc621dc3bb05933b0b3') + version('3.8.1', '172a8c588adca12308c2aca16608d7f4') + + depends_on("python @2.6:2.7.999") + depends_on("py-docutils", type="build") + + def install(self, spec, prefix): + make('PREFIX=%s' % prefix, 'install') -- cgit v1.2.3-70-g09d2 From 079d063c6d94be84974f1ddd6eb880e902c95b4a Mon Sep 17 00:00:00 2001 From: "Robert D. French" Date: Sun, 28 Aug 2016 20:43:54 -0400 Subject: Variant for building cdo without mpi (#1638) --- var/spack/repos/builtin/packages/cdo/package.py | 4 ++++ 1 file changed, 4 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cdo/package.py b/var/spack/repos/builtin/packages/cdo/package.py index 7400c3a56c..a2f04e5b35 100644 --- a/var/spack/repos/builtin/packages/cdo/package.py +++ b/var/spack/repos/builtin/packages/cdo/package.py @@ -34,7 +34,11 @@ class Cdo(Package): version('1.6.9', 'bf0997bf20e812f35e10188a930e24e2') + variant('mpi', default=True) + depends_on('netcdf') + depends_on('netcdf+mpi', when='+mpi') + depends_on('netcdf~mpi', when='~mpi') def install(self, spec, prefix): configure('--prefix={0}'.format(prefix)) -- cgit v1.2.3-70-g09d2 From 6acfcd82b1a4e603ccd100675d3271978cde1279 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 28 Aug 2016 20:46:10 -0400 Subject: Update Julia to 0.5 release branch; install some Julia package as well (#1637) * Update Julia to 0.5 release branch; install some Julia package as well * Add comments, correct flake8 error * Correct flake8 error --- var/spack/repos/builtin/packages/julia/package.py | 145 +++++++++++++++++++--- 1 file changed, 130 insertions(+), 15 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/julia/package.py b/var/spack/repos/builtin/packages/julia/package.py index 536ce69236..6ccaa11c90 100644 --- a/var/spack/repos/builtin/packages/julia/package.py +++ b/var/spack/repos/builtin/packages/julia/package.py @@ -24,6 +24,8 @@ ############################################################################## from spack import * +import os +import sys class Julia(Package): @@ -33,31 +35,42 @@ class Julia(Package): version('master', git='https://github.com/JuliaLang/julia.git', branch='master') + version('release-0.5', + git='https://github.com/JuliaLang/julia.git', branch='release-0.5') version('release-0.4', git='https://github.com/JuliaLang/julia.git', branch='release-0.4') version('0.4.6', 'd88db18c579049c23ab8ef427ccedf5d', preferred=True) version('0.4.5', '69141ff5aa6cee7c0ec8c85a34aa49a6') version('0.4.3', '8a4a59fd335b05090dd1ebefbbe5aaac') + # TODO: Split these out into jl-hdf5, jl-mpi packages etc. + variant("cxx", default=False, description="Prepare for Julia Cxx package") + variant("hdf5", default=False, description="Install Julia HDF5 package") + variant("mpi", default=False, description="Install Julia MPI package") + variant("plot", default=False, + description="Install Julia plotting packages") + variant("python", default=False, + description="Install Julia Python package") + patch('gc.patch', when='@0.4:0.4.5') - patch('gc.patch', when='@release-0.4') patch('openblas.patch', when='@0.4:0.4.5') + variant('binutils', default=sys.platform != 'darwin', + description="Build via binutils") + # Build-time dependencies: - # depends_on("awk", type='build') - # depends_on("m4", type='build') - # depends_on("pkg-config", type='build') + # depends_on("awk") + depends_on("m4", type="build") + # depends_on("pkg-config") # Combined build-time and run-time dependencies: - depends_on("binutils", type=nolink) - depends_on("cmake @2.8:", type=nolink) - depends_on("git", type=nolink) - depends_on("openssl", type=nolink) - depends_on("python @2.7:2.999", type=nolink) - - # I think that Julia requires the dependencies above, but it - # builds fine (on my system) without these. We should enable them - # as necessary. + # (Yes, these are run-time dependencies used by Julia's package manager.) + depends_on("binutils", when='+binutils') + depends_on("cmake @2.8:") + depends_on("curl") + depends_on("git") # I think Julia @0.5: doesn't use git any more + depends_on("openssl") + depends_on("python @2.7:2.999") # Run-time dependencies: # depends_on("arpack") @@ -93,10 +106,15 @@ class Julia(Package): # USE_SYSTEM_LIBGIT2=0 # Run-time dependencies for Julia packages: - depends_on("hdf5", type='run') - depends_on("mpi", type='run') + depends_on("hdf5", when="+hdf5", type="run") + depends_on("mpi", when="+mpi", type="run") + depends_on("py-matplotlib", when="+plot", type="run") def install(self, spec, prefix): + # Julia needs git tags + if os.path.isfile(".git/shallow"): + git = which("git") + git("fetch", "--unshallow") # Explicitly setting CC, CXX, or FC breaks building libuv, one # of Julia's dependencies. This might be a Darwin-specific # problem. Given how Spack sets up compilers, Julia should @@ -107,12 +125,109 @@ class Julia(Package): # "CXX=c++", # "FC=fc", # "USE_SYSTEM_ARPACK=1", + "override USE_SYSTEM_CURL=1", # "USE_SYSTEM_FFTW=1", # "USE_SYSTEM_GMP=1", # "USE_SYSTEM_MPFR=1", # "USE_SYSTEM_PCRE=1", "prefix=%s" % prefix] + if "+cxx" in spec: + if "@master" not in spec: + raise InstallError( + "Variant +cxx requires the @master version of Julia") + options += [ + "BUILD_LLVM_CLANG=1", + "LLVM_ASSERTIONS=1", + "USE_LLVM_SHLIB=1"] with open('Make.user', 'w') as f: f.write('\n'.join(options) + '\n') make() make("install") + + # Julia's package manager needs a certificate + curl = which("curl") + cacert_file = join_path(prefix, "etc", "curl", "cacert.pem") + curl("--create-dirs", + "--output", cacert_file, + "https://curl.haxx.se/ca/cacert.pem") + + # Put Julia's compiler cache into a private directory + cachedir = join_path(prefix, "var", "julia", "cache") + mkdirp(cachedir) + + # Store Julia packages in a private directory + pkgdir = join_path(prefix, "var", "julia", "pkg") + mkdirp(pkgdir) + + # Configure Julia + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + if "@master" in spec or "@release-0.5" in spec: + # This is required for versions @0.5: + juliarc.write( + '# Point package manager to working certificates\n') + juliarc.write('LibGit2.set_ssl_cert_locations("%s")\n' % + cacert_file) + juliarc.write('\n') + juliarc.write('# Put compiler cache into a private directory\n') + juliarc.write('empty!(Base.LOAD_CACHE_PATH)\n') + juliarc.write('unshift!(Base.LOAD_CACHE_PATH, "%s")\n' % cachedir) + juliarc.write('\n') + juliarc.write('# Put Julia packages into a private directory\n') + juliarc.write('ENV["JULIA_PKGDIR"] = "%s"\n' % pkgdir) + juliarc.write('\n') + + # Install some commonly used packages + julia = Executable(join_path(prefix.bin, "julia")) + julia("-e", 'Pkg.init(); Pkg.update()') + + # Install HDF5 + if "+hdf5" in spec: + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + juliarc.write('# HDF5\n') + juliarc.write('push!(Libdl.DL_LOAD_PATH, "%s")\n' % + spec["hdf5"].prefix.lib) + juliarc.write('\n') + julia("-e", 'Pkg.add("HDF5"); using HDF5') + julia("-e", 'Pkg.add("JLD"); using JLD') + + # Install MPI + if "+mpi" in spec: + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + juliarc.write('# MPI\n') + juliarc.write('ENV["JULIA_MPI_C_COMPILER"] = "%s"\n' % + join_path(spec["mpi"].prefix.bin, "mpicc")) + juliarc.write('ENV["JULIA_MPI_Fortran_COMPILER"] = "%s"\n' % + join_path(spec["mpi"].prefix.bin, "mpifort")) + juliarc.write('\n') + julia("-e", 'Pkg.add("MPI"); using MPI') + + # Install Python + if "+python" in spec or "+plot" in spec: + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + juliarc.write('# Python\n') + juliarc.write('ENV["PYTHON"] = "%s"\n' % spec["python"].prefix) + juliarc.write('\n') + # Python's OpenSSL package installer complains: + # Error: PREFIX too long: 166 characters, but only 128 allowed + # Error: post-link failed for: openssl-1.0.2g-0 + julia("-e", 'Pkg.add("PyCall"); using PyCall') + + if "+plot" in spec: + julia("-e", 'Pkg.add("PyPlot"); using PyPlot') + julia("-e", 'Pkg.add("Colors"); using Colors') + # These require maybe Gtk and ImageMagick + julia("-e", 'Pkg.add("Plots"); using Plots') + julia("-e", 'Pkg.add("PlotRecipes"); using PlotRecipes') + julia("-e", 'Pkg.add("UnicodePlots"); using UnicodePlots') + julia("-e", """\ +using Plots +using UnicodePlots +unicodeplots() +plot(x->sin(x)*cos(x), linspace(0, 2pi)) +""") + + julia("-e", 'Pkg.status()') -- cgit v1.2.3-70-g09d2 From 974749aaf6fb4f397c1a81940bb338c9f5a98669 Mon Sep 17 00:00:00 2001 From: "Robert D. French" Date: Sun, 28 Aug 2016 22:15:15 -0400 Subject: Provide mpi-less variant for nco (#1643) --- var/spack/repos/builtin/packages/nco/package.py | 3 +++ 1 file changed, 3 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nco/package.py b/var/spack/repos/builtin/packages/nco/package.py index 16d72b4593..a25d69d9f6 100644 --- a/var/spack/repos/builtin/packages/nco/package.py +++ b/var/spack/repos/builtin/packages/nco/package.py @@ -36,8 +36,11 @@ class Nco(Package): # See "Compilation Requirements" at: # http://nco.sourceforge.net/#bld + variant('mpi', default=True) depends_on('netcdf') + depends_on('netcdf+mpi', when='+mpi') + depends_on('netcdf~mpi', when='~mpi') depends_on('antlr@2.7.7+cxx') # (required for ncap2) depends_on('gsl') # (desirable for ncap2) depends_on('udunits2') # (allows dimensional unit transformations) -- cgit v1.2.3-70-g09d2 From ed365614f4c658c7c5a0dd638f12f26ec8ce692f Mon Sep 17 00:00:00 2001 From: Todd Gamblin Date: Sun, 28 Aug 2016 19:26:13 -0700 Subject: Add git-lfs package. --- .../repos/builtin/packages/git-lfs/package.py | 42 ++++++++++++++++++++++ 1 file changed, 42 insertions(+) create mode 100644 var/spack/repos/builtin/packages/git-lfs/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/git-lfs/package.py b/var/spack/repos/builtin/packages/git-lfs/package.py new file mode 100644 index 0000000000..a080660721 --- /dev/null +++ b/var/spack/repos/builtin/packages/git-lfs/package.py @@ -0,0 +1,42 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GitLfs(Package): + """Tool for managing large files with Git.""" + + homepage = "https://git-lfs.github.com" + url = "https://github.com/github/git-lfs/archive/v1.4.1.tar.gz" + + version('1.4.1', 'c62a314d96d3a30af4d98fa3305ad317') + + depends_on('go@1.5:', type='build') + depends_on('git@1.8.2:', type='run') + + def install(self, spec, prefix): + bootstrap = Executable('./scripts/bootstrap') + bootstrap() + install('bin/git-lfs', prefix.bin) -- cgit v1.2.3-70-g09d2 From 82808f944ab4b126e92ff16222ebf41c1e51d6c1 Mon Sep 17 00:00:00 2001 From: Jeffrey Salmond Date: Mon, 29 Aug 2016 04:17:22 +0100 Subject: New package: opencoarrays (#1633) * opencoarrays: new package * opencoarrays: remove tests from install due to (unimportant) failures in some configurations * opencoarrays: fix flake8 errors --- .../repos/builtin/packages/opencoarrays/package.py | 54 ++++++++++++++++++++++ 1 file changed, 54 insertions(+) create mode 100644 var/spack/repos/builtin/packages/opencoarrays/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/opencoarrays/package.py b/var/spack/repos/builtin/packages/opencoarrays/package.py new file mode 100644 index 0000000000..0003157985 --- /dev/null +++ b/var/spack/repos/builtin/packages/opencoarrays/package.py @@ -0,0 +1,54 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Opencoarrays(CMakePackage): + """ + OpenCoarrays is an open-source software project that produces an + application binary interface (ABI) supporting coarray Fortran (CAF) + compilers, an application programming interface (API) that supports users + of non-CAF compilers, and an associated compiler wrapper and program + launcher. + """ + + homepage = "http://www.opencoarrays.org/" + url = "https://github.com/sourceryinstitute/opencoarrays/releases/download/1.6.2/OpenCoarrays-1.6.2.tar.gz" + + version('1.6.2', '5a4da993794f3e04ea7855a6678981ba') + + depends_on('cmake', type='build') + depends_on('mpi') + + provides('coarrays') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + args = std_cmake_args + args.append("-DCMAKE_C_COMPILER=%s" % self.spec['mpi'].mpicc) + args.append("-DCMAKE_Fortran_COMPILER=%s" % self.spec['mpi'].mpifc) + cmake('..', *args) + make() + make("install") -- cgit v1.2.3-70-g09d2 From e119c32a9cbd798ce4fb64393f1e4eb59ed26c54 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Sun, 28 Aug 2016 23:18:24 -0400 Subject: Hot-fix for qthreads (#1632) The download tarball for qthreads vanished. Install it from a git branch instead as temporary work-around. --- .../repos/builtin/packages/qthreads/package.py | 23 ++++++++++++++++++---- 1 file changed, 19 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qthreads/package.py b/var/spack/repos/builtin/packages/qthreads/package.py index 2eaff0a240..634d934938 100644 --- a/var/spack/repos/builtin/packages/qthreads/package.py +++ b/var/spack/repos/builtin/packages/qthreads/package.py @@ -37,16 +37,31 @@ class Qthreads(Package): either full or empty, and a thread can wait for any word to attain either state.""" homepage = "http://www.cs.sandia.gov/qthreads/" - url = "https://qthreads.googlecode.com/files/qthread-1.10.tar.bz2" - version('1.10', '5af8c8bbe88c2a6d45361643780d1671') + # Google Code has stopped serving tarballs + # We assume the tarballs will soon be available on Github instead + # url = "https://qthreads.googlecode.com/files/qthread-1.10.tar.bz2" + # version('1.10', '5af8c8bbe88c2a6d45361643780d1671') - patch("ldflags.patch") + # Temporarily install from a git branch + url = "https://github.com/Qthreads/qthreads" + version("1.10", + git="https://github.com/Qthreads/qthreads", + branch="release-1.10") + + # patch("ldflags.patch") patch("restrict.patch") patch("trap.patch") + depends_on("autoconf", type="build") + depends_on("hwloc") + def install(self, spec, prefix): + autogen = Executable("./autogen.sh") + autogen() configure("--prefix=%s" % prefix, - "--enable-guard-pages") + "--enable-guard-pages", + "--with-topology=hwloc", + "--with-hwloc=%s" % spec["hwloc"].prefix) make() make("install") -- cgit v1.2.3-70-g09d2 From a9a29d207d57ea8e4867889e430be26163c6cb1a Mon Sep 17 00:00:00 2001 From: Abhinav Bhatele Date: Sun, 28 Aug 2016 20:18:57 -0700 Subject: add versions 2.2rc2 and 2.1 to the mvapich2 package (#1630) --- var/spack/repos/builtin/packages/mvapich2/package.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/mvapich2/package.py b/var/spack/repos/builtin/packages/mvapich2/package.py index 17124a0572..54caf0e7e1 100644 --- a/var/spack/repos/builtin/packages/mvapich2/package.py +++ b/var/spack/repos/builtin/packages/mvapich2/package.py @@ -28,12 +28,14 @@ from spack import * class Mvapich2(Package): """MVAPICH2 is an MPI implementation for Infiniband networks.""" homepage = "http://mvapich.cse.ohio-state.edu/" - url = "http://mvapich.cse.ohio-state.edu/download/mvapich/mv2/mvapich2-2.2b.tar.gz" - - version('2.2b', '5651e8b7a72d7c77ca68da48f3a5d108') - version('2.2a', 'b8ceb4fc5f5a97add9b3ff1b9cbe39d2') - version('2.0', '9fbb68a4111a8b6338e476dc657388b4') - version('1.9', '5dc58ed08fd3142c260b70fe297e127c') + url = "http://mvapich.cse.ohio-state.edu/download/mvapich/mv2/mvapich2-2.2rc2.tar.gz" + + version('2.2rc2', 'f9082ffc3b853ad1b908cf7f169aa878') + version('2.2b', '5651e8b7a72d7c77ca68da48f3a5d108') + version('2.2a', 'b8ceb4fc5f5a97add9b3ff1b9cbe39d2') + version('2.1', '0095ceecb19bbb7fb262131cb9c2cdd6') + version('2.0', '9fbb68a4111a8b6338e476dc657388b4') + version('1.9', '5dc58ed08fd3142c260b70fe297e127c') patch('ad_lustre_rwcontig_open_source.patch', when='@1.9') -- cgit v1.2.3-70-g09d2 From 90070c317dd10c0e12babe71e90e98cea0447693 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Mon, 29 Aug 2016 08:45:15 +0200 Subject: ape: in-code comments to explain compiler flags --- var/spack/repos/builtin/packages/ape/package.py | 7 +++++++ 1 file changed, 7 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/ape/package.py b/var/spack/repos/builtin/packages/ape/package.py index b1647798b5..48e436804f 100644 --- a/var/spack/repos/builtin/packages/ape/package.py +++ b/var/spack/repos/builtin/packages/ape/package.py @@ -45,6 +45,13 @@ class Ape(Package): '--with-libxc-prefix=%s' % spec['libxc'].prefix ]) + # When preprocessor expands macros (i.e. CFLAGS) defined as quoted + # strings the result may be > 132 chars and is terminated. + # This will look to a compiler as an Unterminated character constant + # and produce Line truncated errors. To vercome this, add flags to + # let compiler know that the entire line is meaningful. + # TODO: For the lack of better approach, assume that clang is mixed + # with GNU fortran. if spec.satisfies('%clang') or spec.satisfies('%gcc'): args.extend([ 'FCFLAGS=-O2 -ffree-line-length-none' -- cgit v1.2.3-70-g09d2 From 5333a799ea1dd22a829b509d30840b740206924a Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Mon, 29 Aug 2016 08:45:28 +0200 Subject: octopus: in-code comments to explain compiler flags --- var/spack/repos/builtin/packages/octopus/package.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/octopus/package.py b/var/spack/repos/builtin/packages/octopus/package.py index 6fa2e0368f..ff4a106940 100644 --- a/var/spack/repos/builtin/packages/octopus/package.py +++ b/var/spack/repos/builtin/packages/octopus/package.py @@ -70,10 +70,13 @@ class Octopus(Package): # --with-berkeleygw-prefix=${prefix} ]) - # Supposedly configure does not pick up the required flags for gfortran - # Without it there are: - # Error: Line truncated @ global.F90:157:132 - # Error: Unterminated character constant @ global.F90:157:20 + # When preprocessor expands macros (i.e. CFLAGS) defined as quoted + # strings the result may be > 132 chars and is terminated. + # This will look to a compiler as an Unterminated character constant + # and produce Line truncated errors. To vercome this, add flags to + # let compiler know that the entire line is meaningful. + # TODO: For the lack of better approach, assume that clang is mixed + # with GNU fortran. if spec.satisfies('%clang') or spec.satisfies('%gcc'): args.extend([ 'FCFLAGS=-O2 -ffree-line-length-none' -- cgit v1.2.3-70-g09d2 From 66ea42f8d75dfd3302a6172c631288be39728365 Mon Sep 17 00:00:00 2001 From: Denis Davydov Date: Wed, 24 Aug 2016 23:07:12 +0200 Subject: nwchem: use basename for CC and FC --- var/spack/repos/builtin/packages/nwchem/package.py | 5 +++++ 1 file changed, 5 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 0dcd249f74..13c710a35a 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -24,6 +24,7 @@ ############################################################################## from spack import * import sys +import os class Nwchem(Package): @@ -69,6 +70,10 @@ class Nwchem(Package): args = [] args.extend([ 'NWCHEM_TOP=%s' % self.stage.source_path, + # NWCHEM is picky about FC and CC. They should NOT be full path. + # see http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id7524 + 'CC=%s' % os.path.basename(spack_cc), + 'FC=%s' % os.path.basename(spack_fc), 'USE_MPI=y', 'MPI_LOC=%s' % spec['mpi'].prefix, 'USE_PYTHONCONFIG=y', -- cgit v1.2.3-70-g09d2 From 4bd863761a6b134090499bd1eddda1fd4299b556 Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Mon, 29 Aug 2016 16:58:19 +0200 Subject: Update ADIOS Package This PR updates the ADIOS package. **Changes:** - add latest stable release `1.10.0` - add previous versions (hashes) - add default license header - add build options (shamelessly taken from HDF5 package) - add validation for excisting FC (as in HDF5) and make optional - handle mxml dependency correctly (not required in 1.10.0+) - add `CFLAGS=-fPIC` to build shared (python) libs in ADIOS' lib - remove `-DMPICH_IGNORE_CXX_SEEK` since it is normally not required - remove `MPICC/CXX?FC` since `--with-mpi` just performs well - add transforms: - `zlib`: useful (optional) default - `szip`: optional (compile often broken) - add transports that are not as performant as the `.bp` format: - `hdf5`: non-default - `netcdf`: non-default, close #1610 --- var/spack/repos/builtin/packages/adios/package.py | 118 +++++++++++++++++++--- 1 file changed, 104 insertions(+), 14 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index 59e0a451a9..f589119d7f 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -1,6 +1,30 @@ -import os +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## from spack import * +import os class Adios(Package): @@ -12,30 +36,96 @@ class Adios(Package): """ homepage = "http://www.olcf.ornl.gov/center-projects/adios/" - url = "https://github.com/ornladios/ADIOS/archive/v1.9.0.tar.gz" + url = "https://github.com/ornladios/ADIOS/archive/v1.10.0.tar.gz" + + version('1.10.0', 'eff450a4c0130479417cfd63186957f3') + version('1.9.0' , '310ff02388bbaa2b1c1710ee970b5678') + version('1.8.0' , 'c9116ec31e6b386f0e6ea5ab675c57e9') + version('1.7.0' , '266897ee3a390985d840bbe2935b4293') + version('1.6.0' , 'b3c735f3afbf552ec0d5e8152bffd778') + + variant('shared', default=True, + description='Builds a shared version of the library') - version('1.9.0', '310ff02388bbaa2b1c1710ee970b5678') + variant('fortran', default=True, + description='Enable Fortran bindings support') + + variant('mpi', default=False, description='Enable MPI support') + variant('infiniband', default=False, description='Enable infiniband support') + + variant('zlib', default=True, description='Enable szip transform support') + variant('szip', default=False, description='Enable szip transform support') + variant('hdf5', default=False, description='Enable HDF5 transport support') + variant('netcdf', default=False, description='Enable NetCDF transport support') # Lots of setting up here for this package # module swap PrgEnv-intel PrgEnv-$COMP # module load cray-netcdf/4.3.3.1 # module load cray-hdf5/1.8.14 # module load python/2.7.10 - depends_on('hdf5') - depends_on('mxml') + + depends_on('mpi', when='+mpi') + # shipped within ADIOS 1.10.0+ + depends_on('mxml', when='@:1.9.0') + # optional transformations + depends_on('zlib', when='+zlib') + depends_on('szip', when='+szip') + # optional transports + depends_on('hdf5', when='+hdf5') + depends_on('netcdf', when='+netcdf') + + def validate(self, spec): + """ + Checks if incompatible variants have been activated at the same time + :param spec: spec of the package + :raises RuntimeError: in case of inconsistencies + """ + if '+fortran' in spec and not self.compiler.fc: + msg = 'cannot build a fortran variant without a fortran compiler' + raise RuntimeError(msg) def install(self, spec, prefix): - configure_args = ["--prefix=%s" % prefix, - "--with-mxml=%s" % spec['mxml'].prefix, - "--with-hdf5=%s" % spec['hdf5'].prefix, - "--with-netcdf=%s" % os.environ["NETCDF_DIR"], - "--with-infiniband=no", - "MPICC=cc", "MPICXX=CC", "MPIFC=ftn", - "CPPFLAGS=-DMPICH_IGNORE_CXX_SEEK"] + self.validate(spec) + # Handle compilation after spec validation + extra_args = [] + + # required, otherwise building its python bindings on ADIOS will fail + extra_args.append("CFLAGS=-fPIC") + + # MXML is shipped within ADIOS in 1.10.0+ + if spec.satisfies('@:1.9.0'): + extra_args.append('--with-mxml=%s' % spec['mxml'].prefix) + + if '+shared' in spec: + extra_args.append('--enable-shared') + + if '+mpi' in spec: + extra_args.append('--with-mpi') + if '+infiniband' in spec: + extra_args.append('--with-infiniband') + else: + extra_args.append('--with-infiniband=no') + + if '+fortran' in spec: + extra_args.append('--enable-fortran') + else: + extra_args.append('--disable-fortran') + + if '+zlib' in spec: + extra_args.append('--with-zlib=%s' % spec['zlib'].prefix) + if '+szip' in spec: + extra_args.append('--with-szip=%s' % spec['szip'].prefix) + if '+hdf5' in spec: + extra_args.append('--with-hdf5=%s' % spec['hdf5'].prefix) + if '+netcdf' in spec: + extra_args.append('--with-netcdf=%s' % os.environ["NETCDF_DIR"]) if spec.satisfies('%gcc'): - configure_args.extend(["CC=gcc", "CXX=g++", "FC=gfortran"]) + extra_args.extend(["CC=gcc", "CXX=g++"]) + if '+fortran' in spec: + extra_args.extend(["FC=gfortran"]) - configure(*configure_args) + configure("--prefix=%s" % prefix, + *extra_args) make() make("install") -- cgit v1.2.3-70-g09d2 From 4095eb219609db22595ebbd785b1e90b71cded95 Mon Sep 17 00:00:00 2001 From: "Robert D. French" Date: Mon, 29 Aug 2016 12:21:19 -0400 Subject: Ole' GNU nano; Actually ran flake8 (#1649) --- var/spack/repos/builtin/packages/nano/package.py | 40 ++++++++++++++++++++++++ 1 file changed, 40 insertions(+) create mode 100644 var/spack/repos/builtin/packages/nano/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nano/package.py b/var/spack/repos/builtin/packages/nano/package.py new file mode 100644 index 0000000000..3e87ec8ffe --- /dev/null +++ b/var/spack/repos/builtin/packages/nano/package.py @@ -0,0 +1,40 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Nano(Package): + """Tiny little text editor""" + + homepage = "http://www.nano-editor.org" + url = "https://www.nano-editor.org/dist/v2.6/nano-2.6.3.tar.gz" + + version('2.6.3', '1213c7f17916e65afefc95054c1f90f9') + version('2.6.2', '58568a4b8a33841d774c25f285fc11c1') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make('install') -- cgit v1.2.3-70-g09d2 From f2eb1c93df0d0bf3596936f43bc9e1dfb5059967 Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Mon, 29 Aug 2016 18:42:07 +0200 Subject: ADIOS: Run Autotools First --- var/spack/repos/builtin/packages/adios/package.py | 8 ++++++++ 1 file changed, 8 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index f589119d7f..dd26baa081 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -64,6 +64,11 @@ class Adios(Package): # module load cray-hdf5/1.8.14 # module load python/2.7.10 + depends_on('autoconf') + depends_on('automake') + depends_on('libtool') + depends_on('python') + depends_on('mpi', when='+mpi') # shipped within ADIOS 1.10.0+ depends_on('mxml', when='@:1.9.0') @@ -125,6 +130,9 @@ class Adios(Package): if '+fortran' in spec: extra_args.extend(["FC=gfortran"]) + sh = which('sh') + sh('./autogen.sh') + configure("--prefix=%s" % prefix, *extra_args) make() -- cgit v1.2.3-70-g09d2 From a21d3d353b05285b7de1a2c8178b4b59338cd5ef Mon Sep 17 00:00:00 2001 From: "Robert D. French" Date: Mon, 29 Aug 2016 13:01:04 -0400 Subject: New URL scheme for newer (and older) PDTs (#1651) --- var/spack/repos/builtin/packages/pdt/package.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/pdt/package.py b/var/spack/repos/builtin/packages/pdt/package.py index 074d28540b..648b2fab98 100644 --- a/var/spack/repos/builtin/packages/pdt/package.py +++ b/var/spack/repos/builtin/packages/pdt/package.py @@ -22,7 +22,6 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * @@ -36,14 +35,15 @@ class Pdt(Package): """ homepage = "https://www.cs.uoregon.edu/research/pdt/home.php" + url = "http://www.cs.uoregon.edu/research/paracomp/pdtoolkit/Download/pdt-3.22.1.tar.gz" - version('3.21', '3092ca0d8833b69992c17e63ae66c263') - version('3.19', '5c5e1e6607086aa13bf4b1b9befc5864') - - def url_for_version(self, version): - return 'https://www.cs.uoregon.edu/research/tau/pdt_releases/pdtoolkit-%s.tar.gz' % (version) + version('3.22.1', 'be6fac0b1edb3e3287b0cb78741a24b6') + version('3.22', 'e6c7879fc49ac5ff67a76ce31ef9e251') + version('3.21', '8df94298b71703decf680709a4ddf68f') + version('3.19', 'ba5591994998771fdab216699e362228') + version('3.18.1', '05281b5c82a4754df936df99ad7eec0f') def install(self, spec, prefix): configure('-prefix=%s' % prefix) make() - make("install") + make('install') -- cgit v1.2.3-70-g09d2 From e1464ece55198065b7801e18dfedc9eab2e07286 Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Mon, 29 Aug 2016 19:06:22 +0200 Subject: ADIOS: disable parallel make --- var/spack/repos/builtin/packages/adios/package.py | 3 +++ 1 file changed, 3 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index dd26baa081..eda7a7e2ac 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -38,6 +38,9 @@ class Adios(Package): homepage = "http://www.olcf.ornl.gov/center-projects/adios/" url = "https://github.com/ornladios/ADIOS/archive/v1.10.0.tar.gz" + # make -j is currently not supported + parallel = False + version('1.10.0', 'eff450a4c0130479417cfd63186957f3') version('1.9.0' , '310ff02388bbaa2b1c1710ee970b5678') version('1.8.0' , 'c9116ec31e6b386f0e6ea5ab675c57e9') -- cgit v1.2.3-70-g09d2 From 88254a14a7b45efcfbe12496cb6f68fe0d2156ae Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Mon, 29 Aug 2016 23:01:20 +0200 Subject: Always External MXML; type='build' - always use `mxml` as an external dependency in spack - declare `build`-only dependencies correctly --- var/spack/repos/builtin/packages/adios/package.py | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index eda7a7e2ac..7babf85b29 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -67,14 +67,14 @@ class Adios(Package): # module load cray-hdf5/1.8.14 # module load python/2.7.10 - depends_on('autoconf') - depends_on('automake') - depends_on('libtool') - depends_on('python') + depends_on('autoconf', type='build') + depends_on('automake', type='build') + depends_on('libtool', type='build') + depends_on('python', type='build') depends_on('mpi', when='+mpi') # shipped within ADIOS 1.10.0+ - depends_on('mxml', when='@:1.9.0') + depends_on('mxml@2.9:') # optional transformations depends_on('zlib', when='+zlib') depends_on('szip', when='+szip') @@ -100,9 +100,8 @@ class Adios(Package): # required, otherwise building its python bindings on ADIOS will fail extra_args.append("CFLAGS=-fPIC") - # MXML is shipped within ADIOS in 1.10.0+ - if spec.satisfies('@:1.9.0'): - extra_args.append('--with-mxml=%s' % spec['mxml'].prefix) + # always build external MXML, even in ADIOS 1.10.0+ + extra_args.append('--with-mxml=%s' % spec['mxml'].prefix) if '+shared' in spec: extra_args.append('--enable-shared') -- cgit v1.2.3-70-g09d2 From b33777fd2f7eb377727cead7f38ccdf63cd3a71d Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Mon, 29 Aug 2016 23:18:31 +0200 Subject: RM Outdated Comments, Versions & Code --- var/spack/repos/builtin/packages/adios/package.py | 11 +---------- 1 file changed, 1 insertion(+), 10 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index 7babf85b29..e3e63e7aef 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -38,14 +38,11 @@ class Adios(Package): homepage = "http://www.olcf.ornl.gov/center-projects/adios/" url = "https://github.com/ornladios/ADIOS/archive/v1.10.0.tar.gz" - # make -j is currently not supported + # make -j is currently broken parallel = False version('1.10.0', 'eff450a4c0130479417cfd63186957f3') version('1.9.0' , '310ff02388bbaa2b1c1710ee970b5678') - version('1.8.0' , 'c9116ec31e6b386f0e6ea5ab675c57e9') - version('1.7.0' , '266897ee3a390985d840bbe2935b4293') - version('1.6.0' , 'b3c735f3afbf552ec0d5e8152bffd778') variant('shared', default=True, description='Builds a shared version of the library') @@ -73,7 +70,6 @@ class Adios(Package): depends_on('python', type='build') depends_on('mpi', when='+mpi') - # shipped within ADIOS 1.10.0+ depends_on('mxml@2.9:') # optional transformations depends_on('zlib', when='+zlib') @@ -127,11 +123,6 @@ class Adios(Package): if '+netcdf' in spec: extra_args.append('--with-netcdf=%s' % os.environ["NETCDF_DIR"]) - if spec.satisfies('%gcc'): - extra_args.extend(["CC=gcc", "CXX=g++"]) - if '+fortran' in spec: - extra_args.extend(["FC=gfortran"]) - sh = which('sh') sh('./autogen.sh') -- cgit v1.2.3-70-g09d2 From 37f489886e0fd3817e8896dcca66d1a30b306e9e Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Tue, 30 Aug 2016 00:14:29 +0200 Subject: Defaults: MPI=True, Fortran=False - ADIOS is mainly a parallel I/O library - a Fortran compiler is non-standard in a minimal install --- var/spack/repos/builtin/packages/adios/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index e3e63e7aef..06e31f4025 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -47,10 +47,10 @@ class Adios(Package): variant('shared', default=True, description='Builds a shared version of the library') - variant('fortran', default=True, + variant('fortran', default=False, description='Enable Fortran bindings support') - variant('mpi', default=False, description='Enable MPI support') + variant('mpi', default=True, description='Enable MPI support') variant('infiniband', default=False, description='Enable infiniband support') variant('zlib', default=True, description='Enable szip transform support') -- cgit v1.2.3-70-g09d2 From e32247e53aad117ac5375990284105e2f53d36e3 Mon Sep 17 00:00:00 2001 From: Gregory Lee Date: Mon, 29 Aug 2016 15:45:16 -0700 Subject: added qt-creator (#1659) --- .../repos/builtin/packages/qt-creator/package.py | 46 ++++++++++++++++++++++ 1 file changed, 46 insertions(+) create mode 100644 var/spack/repos/builtin/packages/qt-creator/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt-creator/package.py b/var/spack/repos/builtin/packages/qt-creator/package.py new file mode 100644 index 0000000000..347cf4d6ee --- /dev/null +++ b/var/spack/repos/builtin/packages/qt-creator/package.py @@ -0,0 +1,46 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * +import os + + +class QtCreator(Package): + """The Qt Creator IDE.""" + homepage = 'https://www.qt.io/ide/' + url = 'http://download.qt.io/official_releases/qtcreator/4.1/4.1.0/qt-creator-opensource-src-4.1.0.tar.gz' + + list_url = 'http://download.qt.io/official_releases/qtcreator/' + list_depth = 3 + + version('4.1.0', '657727e4209befa4bf5889dff62d9e0a') + + depends_on("qt") + + def install(self, spec, prefix): + os.environ['INSTALL_ROOT'] = self.prefix + qmake = which('qmake') + qmake('-r') + make() + make("install") -- cgit v1.2.3-70-g09d2 From ecacce7e07013d54a0f6b2ddac68635d521a5ffe Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Tue, 30 Aug 2016 00:51:44 +0200 Subject: ADIOS: Use NetCDF Prefix from spec's --- var/spack/repos/builtin/packages/adios/package.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index 06e31f4025..fb9fef060d 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -24,7 +24,6 @@ ############################################################################## from spack import * -import os class Adios(Package): @@ -121,7 +120,7 @@ class Adios(Package): if '+hdf5' in spec: extra_args.append('--with-hdf5=%s' % spec['hdf5'].prefix) if '+netcdf' in spec: - extra_args.append('--with-netcdf=%s' % os.environ["NETCDF_DIR"]) + extra_args.append('--with-netcdf=%s' % spec['netcdf'].prefix) sh = which('sh') sh('./autogen.sh') -- cgit v1.2.3-70-g09d2 From 0f40175524cd0b3083107ac955e2d8f64ae96f46 Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Tue, 30 Aug 2016 02:02:48 +0200 Subject: Remove Space, Enable Parallel - remove space before comma - enable parallel build again (seems to work) --- var/spack/repos/builtin/packages/adios/package.py | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index fb9fef060d..e2e3b7d6b7 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -37,11 +37,8 @@ class Adios(Package): homepage = "http://www.olcf.ornl.gov/center-projects/adios/" url = "https://github.com/ornladios/ADIOS/archive/v1.10.0.tar.gz" - # make -j is currently broken - parallel = False - version('1.10.0', 'eff450a4c0130479417cfd63186957f3') - version('1.9.0' , '310ff02388bbaa2b1c1710ee970b5678') + version('1.9.0', '310ff02388bbaa2b1c1710ee970b5678') variant('shared', default=True, description='Builds a shared version of the library') -- cgit v1.2.3-70-g09d2 From cf11c32720c6fa409468cd561666aaf002d3e37d Mon Sep 17 00:00:00 2001 From: Elizabeth Fischer Date: Tue, 30 Aug 2016 01:11:27 -0400 Subject: libpciaccess: Changed libtool to a build dependency. (#1602) --- var/spack/repos/builtin/packages/libpciaccess/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/libpciaccess/package.py b/var/spack/repos/builtin/packages/libpciaccess/package.py index a65b81b69b..1775a24ebc 100644 --- a/var/spack/repos/builtin/packages/libpciaccess/package.py +++ b/var/spack/repos/builtin/packages/libpciaccess/package.py @@ -33,7 +33,7 @@ class Libpciaccess(Package): version('0.13.4', 'ace78aec799b1cf6dfaea55d3879ed9f') - depends_on('libtool') + depends_on('libtool', type='build') def install(self, spec, prefix): # libpciaccess does not support OS X -- cgit v1.2.3-70-g09d2 From 3aaa077c9f530a020eb457c8981c88d422d5c205 Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Tue, 30 Aug 2016 11:44:23 +0200 Subject: libSplash: Add Spack Package Adds a package for [libSplash](https://github.com/ComputationalRadiationPhysics/libSplash), a high-level library around serial and parallel HDF5 for regular grids and particle data sets. ``` libSplash aims at developing a HDF5-based I/O library for HPC simulations. It is created as an easy-to-use frontend for the standard HDF5 library with support for MPI processes in a cluster environment. While the standard HDF5 library provides detailed low-level control, libSplash simplifies tasks commonly found in large-scale HPC simulations, such as iter- ative computations and MPI distributed processes. ``` libSplash is a dependency for [PIConGPU](http://picongpu.hzdr.de), an open-source, many-core, fully-relativistic particle-in-cell code and further software developed at [Helmholz-Zentrum Dresden - Rossendorf](https://www.hzdr.de). libSplash builds in two versions, one without MPI writing domain-decomposed posix-style HDF5 files per process and one (default) with MPI and MPI-I/O ("parallel HDF5") support aggregating into a single file per MPI communicator. libSplash is used in conjunction with [openPMD](http://openPMD.org), see also [github.com/openPMD/](https://github.com/openPMD/). --- .../repos/builtin/packages/libsplash/package.py | 59 ++++++++++++++++++++++ 1 file changed, 59 insertions(+) create mode 100644 var/spack/repos/builtin/packages/libsplash/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/libsplash/package.py b/var/spack/repos/builtin/packages/libsplash/package.py new file mode 100644 index 0000000000..dd47ea0993 --- /dev/null +++ b/var/spack/repos/builtin/packages/libsplash/package.py @@ -0,0 +1,59 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Libsplash(Package): + """ + libSplash aims at developing a HDF5-based I/O library for HPC simulations. + It is created as an easy-to-use frontend for the standard HDF5 library + with support for MPI processes in a cluster environment. While the + standard HDF5 library provides detailed low-level control, libSplash + simplifies tasks commonly found in large-scale HPC simulations, such as + iterative computations and MPI distributed processes. + """ + + homepage = "https://github.com/ComputationalRadiationPhysics/libSplash" + url = "https://github.com/ComputationalRadiationPhysics/libSplash/archive/v1.4.0.tar.gz" + + version('1.4.0', '2de37bcef6fafa1960391bf44b1b50e0') + version('1.3.1', '524580ba088d97253d03b4611772f37c') + version('1.2.4', '3fccb314293d22966beb7afd83b746d0') + + variant('mpi', default=True, + description='Enable parallel I/O (one-file aggregation) support') + + depends_on('cmake', type='build') + depends_on('hdf5@1.8.6:', when='~mpi') + depends_on('hdf5@1.8.6:+mpi', when='+mpi') + depends_on('mpi', when='+mpi') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake('-DCMAKE_INSTALL_PREFIX=%s' % prefix, + '..', *std_cmake_args) + + make() + make('install') -- cgit v1.2.3-70-g09d2 From 03c4d65af1e892446d37febf3a30d49934bf08b7 Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Tue, 30 Aug 2016 12:45:53 +0200 Subject: PNGwriter: Add Spack Package Adds a package for [PNGwriter](https://github.com/pngwriter/pngwriter/), a simple high-level C++ png API used in scientific projects. ``` PNGwriter is a very easy to use open source graphics library that uses PNG as its output format. The interface has been designed to be as simple and intuitive as possible. It supports plotting and reading pixels in the RGB (red, green, blue), HSV (hue, saturation, value/brightness) and CMYK (cyan, magenta, yellow, black) colour spaces, basic shapes, scaling, bilinear interpolation, full TrueType antialiased and rotated text support, bezier curves, opening existing PNG images and more. ``` PNGwriter is a dependency for [PIConGPU](http://picongpu.hzdr.de), an open-source, many-core, fully-relativistic particle-in-cell code and further software developed at [Helmholz-Zentrum Dresden - Rossendorf](https://www.hzdr.de). --- .../repos/builtin/packages/pngwriter/package.py | 55 ++++++++++++++++++++++ 1 file changed, 55 insertions(+) create mode 100644 var/spack/repos/builtin/packages/pngwriter/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/pngwriter/package.py b/var/spack/repos/builtin/packages/pngwriter/package.py new file mode 100644 index 0000000000..037a2eb4f3 --- /dev/null +++ b/var/spack/repos/builtin/packages/pngwriter/package.py @@ -0,0 +1,55 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Pngwriter(Package): + """ + PNGwriter is a very easy to use open source graphics library that uses PNG + as its output format. The interface has been designed to be as simple and + intuitive as possible. It supports plotting and reading pixels in the RGB + (red, green, blue), HSV (hue, saturation, value/brightness) and CMYK (cyan, + magenta, yellow, black) colour spaces, basic shapes, scaling, bilinear + interpolation, full TrueType antialiased and rotated text support, bezier + curves, opening existing PNG images and more. + """ + + homepage = "http://pngwriter.sourceforge.net/" + url = "https://github.com/pngwriter/pngwriter/archive/0.5.6.tar.gz" + + version('0.5.6', 'c13bd1fdc0e331a246e6127b5f262136') + + depends_on('cmake', type='build') + depends_on('libpng') + depends_on('zlib') + depends_on('freetype') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake('-DCMAKE_INSTALL_PREFIX=%s' % prefix, + '..', *std_cmake_args) + + make() + make('install') -- cgit v1.2.3-70-g09d2 From d2d2234def5a97510e6a98e831e0f86fac61bc59 Mon Sep 17 00:00:00 2001 From: Axel Huebl Date: Tue, 30 Aug 2016 17:00:09 +0200 Subject: HDF5 Dependency: Rewrite to Union @adamjstewart ``` think you'll find that if you try running something like: spack spec libsplash ^hdf5@1.8.15 It will complain that libsplash does not depend on hdf5. This is a bug in Spack's dependency resolution. A workaround for this is to tell it to always depend on hdf5. ``` @davydden ``` to expand on @adamjstewart comment, spack will make a union of dependencies, i.e. hdf5@1.8.6: + hdf5+mpi = hdf5:1.8.6:+mpi, that's why it works. ``` thank you for the hint! --- var/spack/repos/builtin/packages/libsplash/package.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/libsplash/package.py b/var/spack/repos/builtin/packages/libsplash/package.py index dd47ea0993..0659f7d650 100644 --- a/var/spack/repos/builtin/packages/libsplash/package.py +++ b/var/spack/repos/builtin/packages/libsplash/package.py @@ -46,8 +46,8 @@ class Libsplash(Package): description='Enable parallel I/O (one-file aggregation) support') depends_on('cmake', type='build') - depends_on('hdf5@1.8.6:', when='~mpi') - depends_on('hdf5@1.8.6:+mpi', when='+mpi') + depends_on('hdf5@1.8.6:') + depends_on('hdf5+mpi', when='+mpi') depends_on('mpi', when='+mpi') def install(self, spec, prefix): -- cgit v1.2.3-70-g09d2 From 7f9d098c2ff7e25a55bb3a69bd9d7314af1f9abc Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 23 Aug 2016 11:13:02 -0500 Subject: Add mercurial package, used as test dependency --- share/spack/qa/check_dependencies | 31 ++++++++++++--- share/spack/qa/run-doc-tests | 1 + share/spack/qa/run-unit-tests | 7 +++- .../repos/builtin/packages/py-coverage/package.py | 2 +- .../repos/builtin/packages/py-mercurial/package.py | 44 ++++++++++++++++++++++ 5 files changed, 78 insertions(+), 7 deletions(-) create mode 100644 var/spack/repos/builtin/packages/py-mercurial/package.py (limited to 'var') diff --git a/share/spack/qa/check_dependencies b/share/spack/qa/check_dependencies index cbcda0ce0f..292eac7dd3 100755 --- a/share/spack/qa/check_dependencies +++ b/share/spack/qa/check_dependencies @@ -13,16 +13,37 @@ for dep in "$@"; do if ! which $dep &> /dev/null; then - # sphinx-build comes from sphinx - package=$(echo $dep | cut -d - -f 1) + # Map binary name to package name + case $dep in + sphinx-apidoc|sphinx-build) + spack_package=py-sphinx + pip_package=sphinx + ;; + coverage) + spack_package=py-coverage + pip_package=coverage + ;; + flake8) + spack_package=py-flake8 + pip_package=flake8 + ;; + hg) + spack_package=py-mercurial + pip_package=mercurial + ;; + *) + spack_package=$dep + pip_package=$dep + ;; + esac cat << EOF -ERROR: $package is required to run this script. +ERROR: $dep is required to run this script. To install with Spack, run: - $ spack install py-$package + $ spack install $spack_package or, to install with pip, run: - $ pip install $package + $ pip install $pip_package Then add the bin directory to your PATH. EOF exit 1 diff --git a/share/spack/qa/run-doc-tests b/share/spack/qa/run-doc-tests index bde30f74cc..9feaa3b3e3 100755 --- a/share/spack/qa/run-doc-tests +++ b/share/spack/qa/run-doc-tests @@ -18,6 +18,7 @@ DOC_DIR="$SPACK_ROOT/lib/spack/docs" # Array of dependencies deps=( + sphinx-apidoc sphinx-build hg ) diff --git a/share/spack/qa/run-unit-tests b/share/spack/qa/run-unit-tests index 9ce3062e58..fe2166d2dc 100755 --- a/share/spack/qa/run-unit-tests +++ b/share/spack/qa/run-unit-tests @@ -20,6 +20,7 @@ SPACK_ROOT="$QA_DIR/../../.." # Array of dependencies deps=( coverage + hg ) # Check for dependencies @@ -28,6 +29,10 @@ deps=( # Add Spack to the PATH. export PATH="$SPACK_ROOT/bin:$PATH" +# Move to root directory of Spack +# Allows script to be run from anywhere +cd "$SPACK_ROOT" + # Array of directories containing core Spack framework core_dirs=( bin @@ -57,4 +62,4 @@ spack config get compilers spack install -v libdwarf # Run unit tests with code coverage -coverage run spack test "$@" +coverage run bin/spack test "$@" diff --git a/var/spack/repos/builtin/packages/py-coverage/package.py b/var/spack/repos/builtin/packages/py-coverage/package.py index c2a698b0bd..1a5b6df3d7 100644 --- a/var/spack/repos/builtin/packages/py-coverage/package.py +++ b/var/spack/repos/builtin/packages/py-coverage/package.py @@ -27,7 +27,7 @@ from spack import * class PyCoverage(Package): """ Testing coverage checker for python """ - # FIXME: add a proper url for your package's homepage here. + homepage = "http://nedbatchelder.com/code/coverage/" url = "https://pypi.python.org/packages/source/c/coverage/coverage-4.0a6.tar.gz" diff --git a/var/spack/repos/builtin/packages/py-mercurial/package.py b/var/spack/repos/builtin/packages/py-mercurial/package.py new file mode 100644 index 0000000000..b1b9ffa1b1 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-mercurial/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyMercurial(Package): + """Mercurial is a free, distributed source control management tool. + It efficiently handles projects of any size and offers an easy and + intuitive interface.""" + + homepage = "https://www.mercurial-scm.org/" + url = "https://pypi.python.org/packages/source/m/mercurial/mercurial-3.9.tar.gz" + + version('3.9', 'e2b355da744e94747daae3a5339d28a0', + url="https://pypi.python.org/packages/22/73/e8ef24d3cb13e4fa2695417e13fd22effa1c8e28465eea91a9f84aa922cd/mercurial-3.9.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) -- cgit v1.2.3-70-g09d2 From eb56744f4d4fbbccb25dbd2042a9b28397bcca81 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Wed, 24 Aug 2016 10:32:29 -0500 Subject: Fix package docstrings, #1612 --- var/spack/repos/builtin/packages/adios/package.py | 6 ++---- var/spack/repos/builtin/packages/antlr/package.py | 5 +++++ var/spack/repos/builtin/packages/arpack-ng/package.py | 7 +++---- var/spack/repos/builtin/packages/asciidoc/package.py | 3 ++- var/spack/repos/builtin/packages/astyle/package.py | 7 +++---- var/spack/repos/builtin/packages/caliper/package.py | 6 ++---- var/spack/repos/builtin/packages/cfitsio/package.py | 8 ++++---- var/spack/repos/builtin/packages/cityhash/package.py | 2 ++ var/spack/repos/builtin/packages/cube/package.py | 7 ++----- var/spack/repos/builtin/packages/datamash/package.py | 6 ++---- var/spack/repos/builtin/packages/eigen/package.py | 7 ++----- var/spack/repos/builtin/packages/espresso/package.py | 8 +++----- var/spack/repos/builtin/packages/gdal/package.py | 6 ++---- var/spack/repos/builtin/packages/gdb/package.py | 6 ++---- var/spack/repos/builtin/packages/gmsh/package.py | 7 +++---- var/spack/repos/builtin/packages/lmod/package.py | 7 +++---- var/spack/repos/builtin/packages/lua-luafilesystem/package.py | 7 +++---- var/spack/repos/builtin/packages/mxml/package.py | 6 ++---- var/spack/repos/builtin/packages/ncdu/package.py | 6 ++---- var/spack/repos/builtin/packages/opari2/package.py | 7 ++----- var/spack/repos/builtin/packages/openjpeg/package.py | 7 +++---- var/spack/repos/builtin/packages/parallel/package.py | 6 ++---- var/spack/repos/builtin/packages/petsc/package.py | 6 ++---- var/spack/repos/builtin/packages/py-prettytable/package.py | 10 ++++------ var/spack/repos/builtin/packages/py-tuiview/package.py | 7 +++---- var/spack/repos/builtin/packages/scorep/package.py | 9 +++------ var/spack/repos/builtin/packages/screen/package.py | 6 ++---- var/spack/repos/builtin/packages/swiftsim/package.py | 8 ++------ var/spack/repos/builtin/packages/tau/package.py | 10 +++------- var/spack/repos/builtin/packages/xerces-c/package.py | 9 ++++----- var/spack/repos/builtin/packages/zsh/package.py | 9 ++++----- 31 files changed, 83 insertions(+), 128 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index e2e3b7d6b7..96fee2ac28 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -27,12 +27,10 @@ from spack import * class Adios(Package): - """ - The Adaptable IO System (ADIOS) provides a simple, + """The Adaptable IO System (ADIOS) provides a simple, flexible way for scientists to describe the data in their code that may need to be written, - read, or processed outside of the running simulation - """ + read, or processed outside of the running simulation.""" homepage = "http://www.olcf.ornl.gov/center-projects/adios/" url = "https://github.com/ornladios/ADIOS/archive/v1.10.0.tar.gz" diff --git a/var/spack/repos/builtin/packages/antlr/package.py b/var/spack/repos/builtin/packages/antlr/package.py index 891061c62f..804460ce14 100644 --- a/var/spack/repos/builtin/packages/antlr/package.py +++ b/var/spack/repos/builtin/packages/antlr/package.py @@ -26,6 +26,11 @@ from spack import * class Antlr(Package): + """ANTLR (ANother Tool for Language Recognition) is a powerful parser + generator for reading, processing, executing, or translating structured + text or binary files. It's widely used to build languages, tools, and + frameworks. From a grammar, ANTLR generates a parser that can build and + walk parse trees.""" homepage = "http://www.antlr.org" url = "https://github.com/antlr/antlr/tarball/v2.7.7" diff --git a/var/spack/repos/builtin/packages/arpack-ng/package.py b/var/spack/repos/builtin/packages/arpack-ng/package.py index 728c2345f2..2fa7608098 100644 --- a/var/spack/repos/builtin/packages/arpack-ng/package.py +++ b/var/spack/repos/builtin/packages/arpack-ng/package.py @@ -26,8 +26,7 @@ from spack import * class ArpackNg(Package): - """ - ARPACK-NG is a collection of Fortran77 subroutines designed to solve large + """ARPACK-NG is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems. Important Features: @@ -51,8 +50,8 @@ class ArpackNg(Package): forked it and implemented their own modifications, arpack-ng aims to tackle this by providing a common repository and maintained versions. - arpack-ng is replacing arpack almost everywhere. - """ + arpack-ng is replacing arpack almost everywhere.""" + homepage = 'https://github.com/opencollab/arpack-ng' url = 'https://github.com/opencollab/arpack-ng/archive/3.3.0.tar.gz' diff --git a/var/spack/repos/builtin/packages/asciidoc/package.py b/var/spack/repos/builtin/packages/asciidoc/package.py index be8db684f5..811d34afa8 100644 --- a/var/spack/repos/builtin/packages/asciidoc/package.py +++ b/var/spack/repos/builtin/packages/asciidoc/package.py @@ -26,8 +26,9 @@ from spack import * class Asciidoc(Package): - """ A presentable text document format for writing articles, UNIX man + """A presentable text document format for writing articles, UNIX man pages and other small to medium sized documents.""" + homepage = "http://asciidoc.org" url = "http://downloads.sourceforge.net/project/asciidoc/asciidoc/8.6.9/asciidoc-8.6.9.tar.gz" diff --git a/var/spack/repos/builtin/packages/astyle/package.py b/var/spack/repos/builtin/packages/astyle/package.py index 815c184577..7b450352ec 100644 --- a/var/spack/repos/builtin/packages/astyle/package.py +++ b/var/spack/repos/builtin/packages/astyle/package.py @@ -26,10 +26,9 @@ from spack import * class Astyle(Package): - """ - A Free, Fast, and Small Automatic Formatter for C, C++, C++/CLI, - Objective-C, C#, and Java Source Code. - """ + """A Free, Fast, and Small Automatic Formatter for C, C++, C++/CLI, + Objective-C, C#, and Java Source Code.""" + homepage = "http://astyle.sourceforge.net/" url = "http://downloads.sourceforge.net/project/astyle/astyle/astyle%202.04/astyle_2.04_linux.tar.gz" diff --git a/var/spack/repos/builtin/packages/caliper/package.py b/var/spack/repos/builtin/packages/caliper/package.py index e5aed5ed65..770037ab49 100644 --- a/var/spack/repos/builtin/packages/caliper/package.py +++ b/var/spack/repos/builtin/packages/caliper/package.py @@ -26,11 +26,9 @@ from spack import * class Caliper(Package): - """ - Caliper is a generic context annotation system. It gives programmers the + """Caliper is a generic context annotation system. It gives programmers the ability to provide arbitrary program context information to (performance) - tools at runtime. - """ + tools at runtime.""" homepage = "https://github.com/LLNL/Caliper" url = "" diff --git a/var/spack/repos/builtin/packages/cfitsio/package.py b/var/spack/repos/builtin/packages/cfitsio/package.py index c68b3ffc0d..fc5ae0eef5 100644 --- a/var/spack/repos/builtin/packages/cfitsio/package.py +++ b/var/spack/repos/builtin/packages/cfitsio/package.py @@ -26,11 +26,11 @@ from spack import * class Cfitsio(Package): - """ - CFITSIO is a library of C and Fortran subroutines for reading and writing - data files in FITS (Flexible Image Transport System) data format. - """ + """CFITSIO is a library of C and Fortran subroutines for reading and writing + data files in FITS (Flexible Image Transport System) data format.""" + homepage = 'http://heasarc.gsfc.nasa.gov/fitsio/' + version('3.370', 'abebd2d02ba5b0503c633581e3bfa116') def url_for_version(self, v): diff --git a/var/spack/repos/builtin/packages/cityhash/package.py b/var/spack/repos/builtin/packages/cityhash/package.py index d6d7f51558..85d948cc57 100644 --- a/var/spack/repos/builtin/packages/cityhash/package.py +++ b/var/spack/repos/builtin/packages/cityhash/package.py @@ -27,6 +27,8 @@ from spack.util.environment import * class Cityhash(Package): + """CityHash, a family of hash functions for strings.""" + homepage = "https://github.com/google/cityhash" url = "https://github.com/google/cityhash" diff --git a/var/spack/repos/builtin/packages/cube/package.py b/var/spack/repos/builtin/packages/cube/package.py index 09237f87c3..55f71ef681 100644 --- a/var/spack/repos/builtin/packages/cube/package.py +++ b/var/spack/repos/builtin/packages/cube/package.py @@ -22,18 +22,15 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Cube(Package): - """ - Cube the profile viewer for Score-P and Scalasca profiles. It displays a + """Cube the profile viewer for Score-P and Scalasca profiles. It displays a multi-dimensional performance space consisting of the dimensions: - performance metric - call path - - system resource - """ + - system resource""" homepage = "http://www.scalasca.org/software/cube-4.x/download.html" url = "http://apps.fz-juelich.de/scalasca/releases/cube/4.2/dist/cube-4.2.3.tar.gz" diff --git a/var/spack/repos/builtin/packages/datamash/package.py b/var/spack/repos/builtin/packages/datamash/package.py index ef30c50ebe..65773d1978 100644 --- a/var/spack/repos/builtin/packages/datamash/package.py +++ b/var/spack/repos/builtin/packages/datamash/package.py @@ -26,10 +26,8 @@ from spack import * class Datamash(Package): - """ - GNU datamash is a command-line program which performs basic numeric, - textual and statistical operations on input textual data files. - """ + """GNU datamash is a command-line program which performs basic numeric, + textual and statistical operations on input textual data files.""" homepage = "https://www.gnu.org/software/datamash/" url = "http://ftp.gnu.org/gnu/datamash/datamash-1.0.5.tar.gz" diff --git a/var/spack/repos/builtin/packages/eigen/package.py b/var/spack/repos/builtin/packages/eigen/package.py index 36d6850c1a..2dd43c0113 100644 --- a/var/spack/repos/builtin/packages/eigen/package.py +++ b/var/spack/repos/builtin/packages/eigen/package.py @@ -26,11 +26,8 @@ from spack import * class Eigen(Package): - """ - Eigen is a C++ template library for linear algebra - - Matrices, vectors, numerical solvers, and related algorithms - """ + """Eigen is a C++ template library for linear algebra matrices, + vectors, numerical solvers, and related algorithms.""" homepage = 'http://eigen.tuxfamily.org/' url = 'http://bitbucket.org/eigen/eigen/get/3.2.7.tar.bz2' diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py index 447964f286..1d8c9805b1 100644 --- a/var/spack/repos/builtin/packages/espresso/package.py +++ b/var/spack/repos/builtin/packages/espresso/package.py @@ -23,17 +23,15 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * - import os class Espresso(Package): - """ - QE is an integrated suite of Open-Source computer codes for + """QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane - waves, and pseudopotentials. - """ + waves, and pseudopotentials.""" + homepage = 'http://quantum-espresso.org' url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz' diff --git a/var/spack/repos/builtin/packages/gdal/package.py b/var/spack/repos/builtin/packages/gdal/package.py index 4fdfafc992..cf8dce4ef1 100644 --- a/var/spack/repos/builtin/packages/gdal/package.py +++ b/var/spack/repos/builtin/packages/gdal/package.py @@ -26,15 +26,13 @@ from spack import * class Gdal(Package): - """ - GDAL is a translator library for raster and vector geospatial + """GDAL is a translator library for raster and vector geospatial data formats that is released under an X/MIT style Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single raster abstract data model and vector abstract data model to the calling application for all supported formats. It also comes with a variety of useful command line - utilities for data translation and processing - """ + utilities for data translation and processing""" homepage = "http://www.gdal.org/" url = "http://download.osgeo.org/gdal/2.0.2/gdal-2.0.2.tar.gz" diff --git a/var/spack/repos/builtin/packages/gdb/package.py b/var/spack/repos/builtin/packages/gdb/package.py index 9145009fa4..fdde649270 100644 --- a/var/spack/repos/builtin/packages/gdb/package.py +++ b/var/spack/repos/builtin/packages/gdb/package.py @@ -22,16 +22,14 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Gdb(Package): """GDB, the GNU Project debugger, allows you to see what is going on - `inside' another program while it executes -- or what another - program was doing at the moment it crashed. + 'inside' another program while it executes -- or what another + program was doing at the moment it crashed.""" - """ homepage = "https://www.gnu.org/software/gdb" url = "http://ftp.gnu.org/gnu/gdb/gdb-7.10.tar.gz" diff --git a/var/spack/repos/builtin/packages/gmsh/package.py b/var/spack/repos/builtin/packages/gmsh/package.py index 72f490e2f4..77e70d675c 100644 --- a/var/spack/repos/builtin/packages/gmsh/package.py +++ b/var/spack/repos/builtin/packages/gmsh/package.py @@ -26,15 +26,14 @@ from spack import * class Gmsh(Package): - """ - Gmsh is a free 3D finite element grid generator with a built-in CAD engine + """Gmsh is a free 3D finite element grid generator with a built-in CAD engine and post-processor. Its design goal is to provide a fast, light and user-friendly meshing tool with parametric input and advanced visualization capabilities. Gmsh is built around four modules: geometry, mesh, solver and post-processing. The specification of any input to these modules is done either interactively using the graphical user interface or in ASCII text - files using Gmsh's own scripting language. - """ + files using Gmsh's own scripting language.""" + homepage = 'http://gmsh.info' url = 'http://gmsh.info/src/gmsh-2.11.0-source.tgz' diff --git a/var/spack/repos/builtin/packages/lmod/package.py b/var/spack/repos/builtin/packages/lmod/package.py index 69965bc423..15555e1200 100644 --- a/var/spack/repos/builtin/packages/lmod/package.py +++ b/var/spack/repos/builtin/packages/lmod/package.py @@ -27,14 +27,13 @@ from glob import glob class Lmod(Package): - """ - Lmod is a Lua based module system that easily handles the MODULEPATH + """Lmod is a Lua based module system that easily handles the MODULEPATH Hierarchical problem. Environment Modules provide a convenient way to dynamically change the users' environment through modulefiles. This includes easily adding or removing directories to the PATH environment variable. Modulefiles for Library packages provide environment variables - that specify where the library and header files can be found. - """ + that specify where the library and header files can be found.""" + homepage = 'https://www.tacc.utexas.edu/research-development/tacc-projects/lmod' url = 'https://github.com/TACC/Lmod/archive/6.4.1.tar.gz' diff --git a/var/spack/repos/builtin/packages/lua-luafilesystem/package.py b/var/spack/repos/builtin/packages/lua-luafilesystem/package.py index a61b9dd675..dca7c247fa 100644 --- a/var/spack/repos/builtin/packages/lua-luafilesystem/package.py +++ b/var/spack/repos/builtin/packages/lua-luafilesystem/package.py @@ -26,15 +26,14 @@ from spack import * class LuaLuafilesystem(Package): - """ - LuaFileSystem is a Lua library developed to complement the set of + """LuaFileSystem is a Lua library developed to complement the set of functions related to file systems offered by the standard Lua distribution. LuaFileSystem offers a portable way to access the underlying directory structure and file attributes. - LuaFileSystem is free software and uses the same license as Lua 5.1 - """ + LuaFileSystem is free software and uses the same license as Lua 5.1""" + homepage = 'http://keplerproject.github.io/luafilesystem' url = 'https://github.com/keplerproject/luafilesystem/archive/v_1_6_3.tar.gz' diff --git a/var/spack/repos/builtin/packages/mxml/package.py b/var/spack/repos/builtin/packages/mxml/package.py index 113c48c18f..db2e7eb441 100644 --- a/var/spack/repos/builtin/packages/mxml/package.py +++ b/var/spack/repos/builtin/packages/mxml/package.py @@ -26,11 +26,9 @@ from spack import * class Mxml(Package): - """ - Mini-XML is a small XML library that you can use to read and write XML + """Mini-XML is a small XML library that you can use to read and write XML and XML-like data files in your application without requiring large - non-standard libraries - """ + non-standard libraries.""" homepage = "http://www.msweet.org" url = "http://www.msweet.org/files/project3/mxml-2.9.tar.gz" diff --git a/var/spack/repos/builtin/packages/ncdu/package.py b/var/spack/repos/builtin/packages/ncdu/package.py index 2147319d3f..a22671250e 100644 --- a/var/spack/repos/builtin/packages/ncdu/package.py +++ b/var/spack/repos/builtin/packages/ncdu/package.py @@ -26,13 +26,11 @@ from spack import * class Ncdu(Package): - """ - Ncdu is a disk usage analyzer with an ncurses interface. It is designed + """Ncdu is a disk usage analyzer with an ncurses interface. It is designed to find space hogs on a remote server where you don't have an entire gaphical setup available, but it is a useful tool even on regular desktop systems. Ncdu aims to be fast, simple and easy to use, and should be able - to run in any minimal POSIX-like environment with ncurses installed. - """ + to run in any minimal POSIX-like environment with ncurses installed.""" homepage = "http://dev.yorhel.nl/ncdu" url = "http://dev.yorhel.nl/download/ncdu-1.11.tar.gz" diff --git a/var/spack/repos/builtin/packages/opari2/package.py b/var/spack/repos/builtin/packages/opari2/package.py index e901f8ed39..b270931d0d 100644 --- a/var/spack/repos/builtin/packages/opari2/package.py +++ b/var/spack/repos/builtin/packages/opari2/package.py @@ -22,21 +22,18 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Opari2(Package): - """ - OPARI2 is a source-to-source instrumentation tool for OpenMP and hybrid + """OPARI2 is a source-to-source instrumentation tool for OpenMP and hybrid codes. It surrounds OpenMP directives and runtime library calls with calls to the POMP2 measurement interface. OPARI2 will provide you with a new initialization method that allows for multi-directory and parallel builds as well as the usage of pre-instrumented libraries. Furthermore, an efficient way of tracking parent-child relationships was added. Additionally, we extended OPARI2 to support instrumentation of OpenMP 3.0 - tied tasks. - """ + tied tasks.""" homepage = "http://www.vi-hps.org/projects/score-p" url = "http://www.vi-hps.org/upload/packages/opari2/opari2-1.1.2.tar.gz" diff --git a/var/spack/repos/builtin/packages/openjpeg/package.py b/var/spack/repos/builtin/packages/openjpeg/package.py index 1bc5b04f6f..6ba368a0f7 100644 --- a/var/spack/repos/builtin/packages/openjpeg/package.py +++ b/var/spack/repos/builtin/packages/openjpeg/package.py @@ -26,14 +26,13 @@ from spack import * class Openjpeg(Package): - """ - OpenJPEG is an open-source JPEG 2000 codec written in C language. + """OpenJPEG is an open-source JPEG 2000 codec written in C language. It has been developed in order to promote the use of JPEG 2000, a still-image compression standard from the Joint Photographic Experts Group (JPEG). Since April 2015, it is officially recognized by ISO/IEC and - ITU-T as a JPEG 2000 Reference Software. - """ + ITU-T as a JPEG 2000 Reference Software.""" + homepage = "https://github.com/uclouvain/openjpeg" url = "https://github.com/uclouvain/openjpeg/archive/version.2.1.tar.gz" diff --git a/var/spack/repos/builtin/packages/parallel/package.py b/var/spack/repos/builtin/packages/parallel/package.py index 2306dace55..189a5a6054 100644 --- a/var/spack/repos/builtin/packages/parallel/package.py +++ b/var/spack/repos/builtin/packages/parallel/package.py @@ -26,11 +26,9 @@ from spack import * class Parallel(Package): - """ - GNU parallel is a shell tool for executing jobs in parallel using + """GNU parallel is a shell tool for executing jobs in parallel using one or more computers. A job can be a single command or a small - script that has to be run for each of the lines in the input. - """ + script that has to be run for each of the lines in the input.""" homepage = "http://www.gnu.org/software/parallel/" url = "http://ftp.gnu.org/gnu/parallel/parallel-20160422.tar.bz2" diff --git a/var/spack/repos/builtin/packages/petsc/package.py b/var/spack/repos/builtin/packages/petsc/package.py index 66e1abdf1a..794633b929 100644 --- a/var/spack/repos/builtin/packages/petsc/package.py +++ b/var/spack/repos/builtin/packages/petsc/package.py @@ -27,11 +27,9 @@ from spack import * class Petsc(Package): - """ - PETSc is a suite of data structures and routines for the scalable + """PETSc is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial - differential equations. - """ + differential equations.""" homepage = "http://www.mcs.anl.gov/petsc/index.html" url = "http://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-3.5.3.tar.gz" diff --git a/var/spack/repos/builtin/packages/py-prettytable/package.py b/var/spack/repos/builtin/packages/py-prettytable/package.py index cf814733d4..9d3edd4abb 100644 --- a/var/spack/repos/builtin/packages/py-prettytable/package.py +++ b/var/spack/repos/builtin/packages/py-prettytable/package.py @@ -22,16 +22,14 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -from spack import depends_on, extends, version -from spack import Package +from spack import * class PyPrettytable(Package): - """ - PrettyTable is a simple Python library designed to make + """PrettyTable is a simple Python library designed to make it quick and easy to represent tabular data in visually - appealing ASCII tables - """ + appealing ASCII tables.""" + homepage = "https://code.google.com/archive/p/prettytable/" url = "https://pypi.python.org/packages/e0/a1/36203205f77ccf98f3c6cf17cf068c972e6458d7e58509ca66da949ca347/prettytable-0.7.2.tar.gz" diff --git a/var/spack/repos/builtin/packages/py-tuiview/package.py b/var/spack/repos/builtin/packages/py-tuiview/package.py index 672a3ee587..a372ec2b67 100644 --- a/var/spack/repos/builtin/packages/py-tuiview/package.py +++ b/var/spack/repos/builtin/packages/py-tuiview/package.py @@ -26,10 +26,9 @@ from spack import * class PyTuiview(Package): - """ - TuiView is a lightweight raster GIS with powerful raster attribute - table manipulation abilities. - """ + """TuiView is a lightweight raster GIS with powerful raster attribute + table manipulation abilities.""" + homepage = "https://bitbucket.org/chchrsc/tuiview" url = "https://bitbucket.org/chchrsc/tuiview/get/tuiview-1.1.7.tar.gz" diff --git a/var/spack/repos/builtin/packages/scorep/package.py b/var/spack/repos/builtin/packages/scorep/package.py index d40e08740f..d2efd23c37 100644 --- a/var/spack/repos/builtin/packages/scorep/package.py +++ b/var/spack/repos/builtin/packages/scorep/package.py @@ -22,16 +22,13 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Scorep(Package): - """ - The Score-P measurement infrastructure is a highly scalable and easy-to-use - tool suite for profiling, event tracing, and online analysis of HPC - applications. - """ + """The Score-P measurement infrastructure is a highly scalable and + easy-to-use tool suite for profiling, event tracing, and online analysis + of HPC applications.""" homepage = "http://www.vi-hps.org/projects/score-p" url = "http://www.vi-hps.org/upload/packages/scorep/scorep-1.2.3.tar.gz" diff --git a/var/spack/repos/builtin/packages/screen/package.py b/var/spack/repos/builtin/packages/screen/package.py index 17335603e6..eeaebcbfb7 100644 --- a/var/spack/repos/builtin/packages/screen/package.py +++ b/var/spack/repos/builtin/packages/screen/package.py @@ -26,10 +26,8 @@ from spack import * class Screen(Package): - """ - Screen is a full-screen window manager that multiplexes a physical - terminal between several processes, typically interactive shells. - """ + """Screen is a full-screen window manager that multiplexes a physical + terminal between several processes, typically interactive shells.""" homepage = "https://www.gnu.org/software/screen/" url = "http://ftp.gnu.org/gnu/screen/screen-4.3.1.tar.gz" diff --git a/var/spack/repos/builtin/packages/swiftsim/package.py b/var/spack/repos/builtin/packages/swiftsim/package.py index 636aa26bd2..ec5e74bd15 100644 --- a/var/spack/repos/builtin/packages/swiftsim/package.py +++ b/var/spack/repos/builtin/packages/swiftsim/package.py @@ -22,18 +22,14 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * - import llnl.util.tty as tty class Swiftsim(Package): - """ - SPH With Inter-dependent Fine-grained Tasking (SWIFT) provides + """SPH With Inter-dependent Fine-grained Tasking (SWIFT) provides astrophysicists with a state of the art framework to perform - particle based simulations. - """ + particle based simulations.""" homepage = 'http://icc.dur.ac.uk/swift/' url = 'http://gitlab.cosma.dur.ac.uk/swift/swiftsim/repository/archive.tar.gz?ref=v0.3.0' diff --git a/var/spack/repos/builtin/packages/tau/package.py b/var/spack/repos/builtin/packages/tau/package.py index a77df8d37c..c70bf31018 100644 --- a/var/spack/repos/builtin/packages/tau/package.py +++ b/var/spack/repos/builtin/packages/tau/package.py @@ -22,21 +22,17 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * - import os import os.path - from llnl.util.filesystem import join_path class Tau(Package): - """ - A portable profiling and tracing toolkit for performance + """A portable profiling and tracing toolkit for performance analysis of parallel programs written in Fortran, C, C++, UPC, - Java, Python. - """ + Java, Python.""" + homepage = "http://www.cs.uoregon.edu/research/tau" url = "https://www.cs.uoregon.edu/research/tau/tau_releases/tau-2.25.tar.gz" diff --git a/var/spack/repos/builtin/packages/xerces-c/package.py b/var/spack/repos/builtin/packages/xerces-c/package.py index d0c2d3d497..61c7625f25 100644 --- a/var/spack/repos/builtin/packages/xerces-c/package.py +++ b/var/spack/repos/builtin/packages/xerces-c/package.py @@ -26,12 +26,11 @@ from spack import * class XercesC(Package): - """ Xerces-C++ is a validating XML parser written in a portable subset of C++. - Xerces-C++ makes it easy to give your application the ability to read and - write XML data. A shared library is provided for parsing, generating, + """Xerces-C++ is a validating XML parser written in a portable subset of + C++. Xerces-C++ makes it easy to give your application the ability to read + and write XML data. A shared library is provided for parsing, generating, manipulating, and validating XML documents using the DOM, SAX, and SAX2 - APIs. - """ + APIs.""" homepage = "https://xerces.apache.org/xerces-c" url = "https://www.apache.org/dist/xerces/c/3/sources/xerces-c-3.1.4.tar.bz2" diff --git a/var/spack/repos/builtin/packages/zsh/package.py b/var/spack/repos/builtin/packages/zsh/package.py index 4c27cd3ec2..b65866b1fd 100644 --- a/var/spack/repos/builtin/packages/zsh/package.py +++ b/var/spack/repos/builtin/packages/zsh/package.py @@ -26,11 +26,10 @@ from spack import * class Zsh(Package): - """ - Zsh is a shell designed for interactive use, although it is also a powerful - scripting language. Many of the useful features of bash, ksh, and tcsh were - incorporated into zsh; many original features were added. - """ + """Zsh is a shell designed for interactive use, although it is also a + powerful scripting language. Many of the useful features of bash, ksh, and + tcsh were incorporated into zsh; many original features were added.""" + homepage = "http://www.zsh.org" url = "http://downloads.sourceforge.net/project/zsh/zsh/5.1.1/zsh-5.1.1.tar.gz" -- cgit v1.2.3-70-g09d2 From a0c8aca3a2f50ddd6f39c2382afe8021ba14633b Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Mon, 29 Aug 2016 09:36:54 -0500 Subject: Remove py-mercurial, going with mercurial package instead --- share/spack/qa/check_dependencies | 2 +- .../repos/builtin/packages/py-mercurial/package.py | 44 ---------------------- 2 files changed, 1 insertion(+), 45 deletions(-) delete mode 100644 var/spack/repos/builtin/packages/py-mercurial/package.py (limited to 'var') diff --git a/share/spack/qa/check_dependencies b/share/spack/qa/check_dependencies index ba9ede4ae0..08fad9cdc9 100755 --- a/share/spack/qa/check_dependencies +++ b/share/spack/qa/check_dependencies @@ -31,7 +31,7 @@ for dep in "$@"; do spack_package=git ;; hg) - spack_package=py-mercurial + spack_package=mercurial pip_package=mercurial ;; svn) diff --git a/var/spack/repos/builtin/packages/py-mercurial/package.py b/var/spack/repos/builtin/packages/py-mercurial/package.py deleted file mode 100644 index b1b9ffa1b1..0000000000 --- a/var/spack/repos/builtin/packages/py-mercurial/package.py +++ /dev/null @@ -1,44 +0,0 @@ -############################################################################## -# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. -# -# This file is part of Spack. -# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. -# LLNL-CODE-647188 -# -# For details, see https://github.com/llnl/spack -# Please also see the LICENSE file for our notice and the LGPL. -# -# This program is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License (as -# published by the Free Software Foundation) version 2.1, February 1999. -# -# This program is distributed in the hope that it will be useful, but -# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and -# conditions of the GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with this program; if not, write to the Free Software -# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -############################################################################## -from spack import * - - -class PyMercurial(Package): - """Mercurial is a free, distributed source control management tool. - It efficiently handles projects of any size and offers an easy and - intuitive interface.""" - - homepage = "https://www.mercurial-scm.org/" - url = "https://pypi.python.org/packages/source/m/mercurial/mercurial-3.9.tar.gz" - - version('3.9', 'e2b355da744e94747daae3a5339d28a0', - url="https://pypi.python.org/packages/22/73/e8ef24d3cb13e4fa2695417e13fd22effa1c8e28465eea91a9f84aa922cd/mercurial-3.9.tar.gz") - - extends('python') - - depends_on('py-setuptools', type='build') - - def install(self, spec, prefix): - setup_py('install', '--prefix={0}'.format(prefix)) -- cgit v1.2.3-70-g09d2 From 9b455e925488bd44cfbb591fc55d4dfb01e30e90 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 30 Aug 2016 15:58:22 -0500 Subject: Resolve new documentation issues that have cropped up --- lib/spack/docs/case_studies.rst | 106 ++++++++++++--------- .../repos/builtin/packages/libsplash/package.py | 7 +- .../repos/builtin/packages/opencoarrays/package.py | 3 +- .../repos/builtin/packages/pngwriter/package.py | 15 ++- 4 files changed, 71 insertions(+), 60 deletions(-) (limited to 'var') diff --git a/lib/spack/docs/case_studies.rst b/lib/spack/docs/case_studies.rst index bcd754fdcd..fcec636c27 100644 --- a/lib/spack/docs/case_studies.rst +++ b/lib/spack/docs/case_studies.rst @@ -1,5 +1,6 @@ +======================================= Using Spack for CMake-based Development -========================================== +======================================= These are instructions on how to use Spack to aid in the development of a CMake-based project. Spack is used to help find the dependencies @@ -7,24 +8,26 @@ for the project, configure it at development time, and then package it it in a way that others can install. Using Spack for CMake-based development consists of three parts: -1. Setting up the CMake build in your software -2. Writing the Spack Package -3. Using it from Spack. - +#. Setting up the CMake build in your software +#. Writing the Spack Package +#. Using it from Spack. +-------------------------- Setting Up the CMake Build ---------------------------------------- +-------------------------- You should follow standard CMake conventions in setting up your software, your CMake build should NOT depend on or require Spack to build. See here for an example: - https://github.com/citibeth/icebin + +https://github.com/citibeth/icebin Note that there's one exception here to the rule I mentioned above. -In ``CMakeLists.txt``, I have the following line:: +In ``CMakeLists.txt``, I have the following line: - include_directories($ENV{CMAKE_TRANSITIVE_INCLUDE_PATH}) +.. code-block:: none + include_directories($ENV{CMAKE_TRANSITIVE_INCLUDE_PATH}) This is a hook into Spack, and it ensures that all transitive dependencies are included in the include path. It's not needed if @@ -48,40 +51,44 @@ correctly. Not only is this a good idea and nice, but it also ensures that your package will build the same with or without ``spack install``. +------------------------- Writing the Spack Package ---------------------------------------- +------------------------- Now that you have a CMake build, you want to tell Spack how to configure it. This is done by writing a Spack package for your software. See here for example: - https://github.com/citibeth/spack/blob/efischer/develop/var/spack/repos/builtin/packages/icebin/package.py + +https://github.com/citibeth/spack/blob/efischer/develop/var/spack/repos/builtin/packages/icebin/package.py You need to subclass ``CMakePackage``, as is done in this example. This enables advanced features of Spack for helping you in configuring your software (keep reading...). Instead of an ``install()`` method used when subclassing ``Package``, you write ``configure_args()``. See here for more info on how this works: - https://github.com/LLNL/spack/pull/543/files + +https://github.com/LLNL/spack/pull/543/files NOTE: if your software is not publicly available, you do not need to set the URL or version. Or you can set up bogus URLs and versions... whatever causes Spack to not crash. - +------------------- Using it from Spack --------------------------------- +------------------- Now that you have a Spack package, you can get Spack to setup your CMake project for you. Use the following to setup, configure and -build your project:: +build your project: - cd myproject - spack spconfig myproject@local - mkdir build; cd build - ../spconfig.py .. - make - make install +.. code-block:: console + $ cd myproject + $ spack spconfig myproject@local + $ mkdir build; cd build + $ ../spconfig.py .. + $ make + $ make install Everything here should look pretty familiar here from a CMake perspective, except that ``spack spconfig`` creates the file @@ -94,68 +101,75 @@ If your project is publicly available (eg on GitHub), then you can ALSO use this setup to "just install" a release version without going through the manual configuration/build step. Just do: -1. Put tag(s) on the version(s) in your GitHub repo you want to be release versions. +#. Put tag(s) on the version(s) in your GitHub repo you want to be release versions. -2. Set the ``url`` in your ``package.py`` to download a tarball for +#. Set the ``url`` in your ``package.py`` to download a tarball for the appropriate version. (GitHub will give you a tarball for any - version in the repo, if you tickle it the right way). For example:: + version in the repo, if you tickle it the right way). For example: - https://github.com/citibeth/icebin/tarball/v0.1.0 + https://github.com/citibeth/icebin/tarball/v0.1.0 Set up versions as appropriate in your ``package.py``. (Manually download the tarball and run ``md5sum`` to determine the appropriate checksum for it). -3. Now you should be able to say ``spack install myproject@version`` +#. Now you should be able to say ``spack install myproject@version`` and things "just work." NOTE... in order to use the features outlined in this post, you currently need to use the following branch of Spack: - https://github.com/citibeth/spack/tree/efischer/develop + +https://github.com/citibeth/spack/tree/efischer/develop There is a pull request open on this branch ( https://github.com/LLNL/spack/pull/543 ) and we are working to get it integrated into the main ``develop`` branch. - +------------------------ Activating your Software -------------------------------------- +------------------------ Once you've built your software, you will want to load it up. You can use ``spack load mypackage@local`` for that in your ``.bashrc``, but that is slow. Try stuff like the following instead: The following command will load the Spack-installed packages needed -for basic Python use of IceBin:: +for basic Python use of IceBin: - module load `spack module find tcl icebin netcdf cmake@3.5.1` - module load `spack module find --dependencies tcl py-basemap py-giss` +.. code-block:: console + + $ module load `spack module find tcl icebin netcdf cmake@3.5.1` + $ module load `spack module find --dependencies tcl py-basemap py-giss` You can speed up shell startup by turning these into ``module load`` commands. -1. Cut-n-paste the script ``make_spackenv``:: +#. Cut-n-paste the script ``make_spackenv``: + + .. code-block:: sh - #!/bin/sh - # - # Generate commands to load the Spack environment + #!/bin/sh + # + # Generate commands to load the Spack environment - SPACKENV=$HOME/spackenv.sh + SPACKENV=$HOME/spackenv.sh - spack module find --shell tcl git icebin@local ibmisc netcdf cmake@3.5.1 >$SPACKENV - spack module find --dependencies --shell tcl py-basemap py-giss >>$SPACKENV + spack module find --shell tcl git icebin@local ibmisc netcdf cmake@3.5.1 > $SPACKENV + spack module find --dependencies --shell tcl py-basemap py-giss >> $SPACKENV -2. Add the following to your ``.bashrc`` file:: +#. Add the following to your ``.bashrc`` file: - source $HOME/spackenv.sh - # Preferentially use your checked-out Python source - export PYTHONPATH=$HOME/icebin/pylib:$PYTHONPATH + .. code-block:: sh -3. Run ``sh make_spackenv`` whenever your Spack installation changes (including right now). + source $HOME/spackenv.sh + # Preferentially use your checked-out Python source + export PYTHONPATH=$HOME/icebin/pylib:$PYTHONPATH +#. Run ``sh make_spackenv`` whenever your Spack installation changes (including right now). +----------- Giving Back -------------------- +----------- If your software is publicly available, you should submit the ``package.py`` for it as a pull request to the main Spack GitHub @@ -164,4 +178,4 @@ project. This will ensure that anyone can install your software for how that has turned into detailed instructions that have successfully enabled collaborators to install complex software: - https://github.com/citibeth/icebin/blob/develop/README.rst +https://github.com/citibeth/icebin/blob/develop/README.rst diff --git a/var/spack/repos/builtin/packages/libsplash/package.py b/var/spack/repos/builtin/packages/libsplash/package.py index 0659f7d650..21a6eede3f 100644 --- a/var/spack/repos/builtin/packages/libsplash/package.py +++ b/var/spack/repos/builtin/packages/libsplash/package.py @@ -26,10 +26,9 @@ from spack import * class Libsplash(Package): - """ - libSplash aims at developing a HDF5-based I/O library for HPC simulations. - It is created as an easy-to-use frontend for the standard HDF5 library - with support for MPI processes in a cluster environment. While the + """libSplash aims at developing a HDF5-based I/O library for HPC + simulations. It is created as an easy-to-use frontend for the standard HDF5 + library with support for MPI processes in a cluster environment. While the standard HDF5 library provides detailed low-level control, libSplash simplifies tasks commonly found in large-scale HPC simulations, such as iterative computations and MPI distributed processes. diff --git a/var/spack/repos/builtin/packages/opencoarrays/package.py b/var/spack/repos/builtin/packages/opencoarrays/package.py index 0003157985..d9760e2afc 100644 --- a/var/spack/repos/builtin/packages/opencoarrays/package.py +++ b/var/spack/repos/builtin/packages/opencoarrays/package.py @@ -26,8 +26,7 @@ from spack import * class Opencoarrays(CMakePackage): - """ - OpenCoarrays is an open-source software project that produces an + """OpenCoarrays is an open-source software project that produces an application binary interface (ABI) supporting coarray Fortran (CAF) compilers, an application programming interface (API) that supports users of non-CAF compilers, and an associated compiler wrapper and program diff --git a/var/spack/repos/builtin/packages/pngwriter/package.py b/var/spack/repos/builtin/packages/pngwriter/package.py index 037a2eb4f3..c51f1f82a8 100644 --- a/var/spack/repos/builtin/packages/pngwriter/package.py +++ b/var/spack/repos/builtin/packages/pngwriter/package.py @@ -26,14 +26,13 @@ from spack import * class Pngwriter(Package): - """ - PNGwriter is a very easy to use open source graphics library that uses PNG - as its output format. The interface has been designed to be as simple and - intuitive as possible. It supports plotting and reading pixels in the RGB - (red, green, blue), HSV (hue, saturation, value/brightness) and CMYK (cyan, - magenta, yellow, black) colour spaces, basic shapes, scaling, bilinear - interpolation, full TrueType antialiased and rotated text support, bezier - curves, opening existing PNG images and more. + """PNGwriter is a very easy to use open source graphics library that uses + PNG as its output format. The interface has been designed to be as simple + and intuitive as possible. It supports plotting and reading pixels in the + RGB (red, green, blue), HSV (hue, saturation, value/brightness) and CMYK + (cyan, magenta, yellow, black) colour spaces, basic shapes, scaling, + bilinear interpolation, full TrueType antialiased and rotated text support, + bezier curves, opening existing PNG images and more. """ homepage = "http://pngwriter.sourceforge.net/" -- cgit v1.2.3-70-g09d2 From 1be6267149ba2fdd3d510bde713b237eaa0248e9 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 30 Aug 2016 16:28:55 -0500 Subject: Undo changes to trailing triple quotes in docstring --- lib/spack/spack/build_environment.py | 3 ++- lib/spack/spack/config.py | 3 ++- lib/spack/spack/environment.py | 3 ++- lib/spack/spack/mirror.py | 4 ++-- lib/spack/spack/spec.py | 4 ++-- lib/spack/spack/version.py | 3 ++- var/spack/repos/builtin/packages/adios/package.py | 3 ++- var/spack/repos/builtin/packages/arpack-ng/package.py | 3 ++- var/spack/repos/builtin/packages/astyle/package.py | 3 ++- var/spack/repos/builtin/packages/caliper/package.py | 3 ++- var/spack/repos/builtin/packages/cfitsio/package.py | 3 ++- var/spack/repos/builtin/packages/cube/package.py | 3 ++- var/spack/repos/builtin/packages/datamash/package.py | 3 ++- var/spack/repos/builtin/packages/eigen/package.py | 3 ++- var/spack/repos/builtin/packages/espresso/package.py | 3 ++- var/spack/repos/builtin/packages/gdal/package.py | 3 ++- var/spack/repos/builtin/packages/gdb/package.py | 3 ++- var/spack/repos/builtin/packages/gmsh/package.py | 3 ++- var/spack/repos/builtin/packages/lmod/package.py | 3 ++- var/spack/repos/builtin/packages/lua-luafilesystem/package.py | 3 ++- var/spack/repos/builtin/packages/mxml/package.py | 3 ++- var/spack/repos/builtin/packages/ncdu/package.py | 3 ++- var/spack/repos/builtin/packages/opari2/package.py | 3 ++- var/spack/repos/builtin/packages/openjpeg/package.py | 3 ++- var/spack/repos/builtin/packages/parallel/package.py | 3 ++- var/spack/repos/builtin/packages/petsc/package.py | 3 ++- var/spack/repos/builtin/packages/py-prettytable/package.py | 3 ++- var/spack/repos/builtin/packages/py-tuiview/package.py | 3 ++- var/spack/repos/builtin/packages/scorep/package.py | 3 ++- var/spack/repos/builtin/packages/screen/package.py | 3 ++- var/spack/repos/builtin/packages/swiftsim/package.py | 3 ++- var/spack/repos/builtin/packages/tau/package.py | 3 ++- var/spack/repos/builtin/packages/xerces-c/package.py | 3 ++- var/spack/repos/builtin/packages/zsh/package.py | 3 ++- 34 files changed, 68 insertions(+), 36 deletions(-) (limited to 'var') diff --git a/lib/spack/spack/build_environment.py b/lib/spack/spack/build_environment.py index 9fbf0536a4..9b5ed367d1 100644 --- a/lib/spack/spack/build_environment.py +++ b/lib/spack/spack/build_environment.py @@ -494,7 +494,8 @@ def fork(pkg, function, dirty=False): If something goes wrong, the child process is expected to print the error and the parent process will exit with error as well. If things go well, the child exits and the parent - carries on.""" + carries on. + """ try: pid = os.fork() diff --git a/lib/spack/spack/config.py b/lib/spack/spack/config.py index ebddfb328f..dec43726a0 100644 --- a/lib/spack/spack/config.py +++ b/lib/spack/spack/config.py @@ -117,7 +117,8 @@ a key in a configuration file. For example, this:: ... Will make Spack take compilers *only* from the user configuration, and -the site configuration will be ignored.""" +the site configuration will be ignored. +""" import copy import os diff --git a/lib/spack/spack/environment.py b/lib/spack/spack/environment.py index 64863510c3..b0eadef7a6 100644 --- a/lib/spack/spack/environment.py +++ b/lib/spack/spack/environment.py @@ -266,7 +266,8 @@ class EnvironmentModifications(object): parameters :param \*args: list of files to be sourced - :rtype: instance of EnvironmentModifications""" + :rtype: instance of EnvironmentModifications + """ env = EnvironmentModifications() # Check if the files are actually there diff --git a/lib/spack/spack/mirror.py b/lib/spack/spack/mirror.py index 1e759848ea..2361fb5448 100644 --- a/lib/spack/spack/mirror.py +++ b/lib/spack/spack/mirror.py @@ -141,8 +141,8 @@ def create(path, specs, **kwargs): This routine iterates through all known package versions, and it creates specs for those versions. If the version satisfies any spec - in the specs list, it is downloaded and added to the mirror.""" - + in the specs list, it is downloaded and added to the mirror. + """ # Make sure nothing is in the way. if os.path.isfile(path): raise MirrorError("%s already exists and is a file." % path) diff --git a/lib/spack/spack/spec.py b/lib/spack/spack/spec.py index 19733c8a41..d8a7cf9d7b 100644 --- a/lib/spack/spack/spec.py +++ b/lib/spack/spack/spec.py @@ -2110,8 +2110,8 @@ class Spec(object): *Example:* ``$_$@$+`` translates to the name, version, and options of the package, but no dependencies, arch, or compiler. - TODO: allow, e.g., $6# to customize short hash length - TODO: allow, e.g., $## for full hash. + TODO: allow, e.g., ``$6#`` to customize short hash length + TODO: allow, e.g., ``$##`` for full hash. """ color = kwargs.get('color', False) length = len(format_string) diff --git a/lib/spack/spack/version.py b/lib/spack/spack/version.py index fb87966d04..bc96dcd716 100644 --- a/lib/spack/spack/version.py +++ b/lib/spack/spack/version.py @@ -158,7 +158,8 @@ class Version(object): """A Version 'satisfies' another if it is at least as specific and has a common prefix. e.g., we want gcc@4.7.3 to satisfy a request for gcc@4.7 so that when a user asks to build with gcc@4.7, we can find - a suitable compiler.""" + a suitable compiler. + """ nself = len(self.version) nother = len(other.version) diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index 96fee2ac28..01834383b8 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -30,7 +30,8 @@ class Adios(Package): """The Adaptable IO System (ADIOS) provides a simple, flexible way for scientists to describe the data in their code that may need to be written, - read, or processed outside of the running simulation.""" + read, or processed outside of the running simulation. + """ homepage = "http://www.olcf.ornl.gov/center-projects/adios/" url = "https://github.com/ornladios/ADIOS/archive/v1.10.0.tar.gz" diff --git a/var/spack/repos/builtin/packages/arpack-ng/package.py b/var/spack/repos/builtin/packages/arpack-ng/package.py index 2fa7608098..0e71125d41 100644 --- a/var/spack/repos/builtin/packages/arpack-ng/package.py +++ b/var/spack/repos/builtin/packages/arpack-ng/package.py @@ -50,7 +50,8 @@ class ArpackNg(Package): forked it and implemented their own modifications, arpack-ng aims to tackle this by providing a common repository and maintained versions. - arpack-ng is replacing arpack almost everywhere.""" + arpack-ng is replacing arpack almost everywhere. + """ homepage = 'https://github.com/opencollab/arpack-ng' url = 'https://github.com/opencollab/arpack-ng/archive/3.3.0.tar.gz' diff --git a/var/spack/repos/builtin/packages/astyle/package.py b/var/spack/repos/builtin/packages/astyle/package.py index 7b450352ec..eecdcfdad7 100644 --- a/var/spack/repos/builtin/packages/astyle/package.py +++ b/var/spack/repos/builtin/packages/astyle/package.py @@ -27,7 +27,8 @@ from spack import * class Astyle(Package): """A Free, Fast, and Small Automatic Formatter for C, C++, C++/CLI, - Objective-C, C#, and Java Source Code.""" + Objective-C, C#, and Java Source Code. + """ homepage = "http://astyle.sourceforge.net/" url = "http://downloads.sourceforge.net/project/astyle/astyle/astyle%202.04/astyle_2.04_linux.tar.gz" diff --git a/var/spack/repos/builtin/packages/caliper/package.py b/var/spack/repos/builtin/packages/caliper/package.py index 770037ab49..113bef61b8 100644 --- a/var/spack/repos/builtin/packages/caliper/package.py +++ b/var/spack/repos/builtin/packages/caliper/package.py @@ -28,7 +28,8 @@ from spack import * class Caliper(Package): """Caliper is a generic context annotation system. It gives programmers the ability to provide arbitrary program context information to (performance) - tools at runtime.""" + tools at runtime. + """ homepage = "https://github.com/LLNL/Caliper" url = "" diff --git a/var/spack/repos/builtin/packages/cfitsio/package.py b/var/spack/repos/builtin/packages/cfitsio/package.py index fc5ae0eef5..35d9662f6f 100644 --- a/var/spack/repos/builtin/packages/cfitsio/package.py +++ b/var/spack/repos/builtin/packages/cfitsio/package.py @@ -27,7 +27,8 @@ from spack import * class Cfitsio(Package): """CFITSIO is a library of C and Fortran subroutines for reading and writing - data files in FITS (Flexible Image Transport System) data format.""" + data files in FITS (Flexible Image Transport System) data format. + """ homepage = 'http://heasarc.gsfc.nasa.gov/fitsio/' diff --git a/var/spack/repos/builtin/packages/cube/package.py b/var/spack/repos/builtin/packages/cube/package.py index 55f71ef681..8c835b3886 100644 --- a/var/spack/repos/builtin/packages/cube/package.py +++ b/var/spack/repos/builtin/packages/cube/package.py @@ -30,7 +30,8 @@ class Cube(Package): multi-dimensional performance space consisting of the dimensions: - performance metric - call path - - system resource""" + - system resource + """ homepage = "http://www.scalasca.org/software/cube-4.x/download.html" url = "http://apps.fz-juelich.de/scalasca/releases/cube/4.2/dist/cube-4.2.3.tar.gz" diff --git a/var/spack/repos/builtin/packages/datamash/package.py b/var/spack/repos/builtin/packages/datamash/package.py index 65773d1978..85adeca996 100644 --- a/var/spack/repos/builtin/packages/datamash/package.py +++ b/var/spack/repos/builtin/packages/datamash/package.py @@ -27,7 +27,8 @@ from spack import * class Datamash(Package): """GNU datamash is a command-line program which performs basic numeric, - textual and statistical operations on input textual data files.""" + textual and statistical operations on input textual data files. + """ homepage = "https://www.gnu.org/software/datamash/" url = "http://ftp.gnu.org/gnu/datamash/datamash-1.0.5.tar.gz" diff --git a/var/spack/repos/builtin/packages/eigen/package.py b/var/spack/repos/builtin/packages/eigen/package.py index 2dd43c0113..42dc24e373 100644 --- a/var/spack/repos/builtin/packages/eigen/package.py +++ b/var/spack/repos/builtin/packages/eigen/package.py @@ -27,7 +27,8 @@ from spack import * class Eigen(Package): """Eigen is a C++ template library for linear algebra matrices, - vectors, numerical solvers, and related algorithms.""" + vectors, numerical solvers, and related algorithms. + """ homepage = 'http://eigen.tuxfamily.org/' url = 'http://bitbucket.org/eigen/eigen/get/3.2.7.tar.bz2' diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py index 1d8c9805b1..3dca1ba187 100644 --- a/var/spack/repos/builtin/packages/espresso/package.py +++ b/var/spack/repos/builtin/packages/espresso/package.py @@ -30,7 +30,8 @@ class Espresso(Package): """QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane - waves, and pseudopotentials.""" + waves, and pseudopotentials. + """ homepage = 'http://quantum-espresso.org' url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz' diff --git a/var/spack/repos/builtin/packages/gdal/package.py b/var/spack/repos/builtin/packages/gdal/package.py index cf8dce4ef1..4f54b3a841 100644 --- a/var/spack/repos/builtin/packages/gdal/package.py +++ b/var/spack/repos/builtin/packages/gdal/package.py @@ -32,7 +32,8 @@ class Gdal(Package): it presents a single raster abstract data model and vector abstract data model to the calling application for all supported formats. It also comes with a variety of useful command line - utilities for data translation and processing""" + utilities for data translation and processing. + """ homepage = "http://www.gdal.org/" url = "http://download.osgeo.org/gdal/2.0.2/gdal-2.0.2.tar.gz" diff --git a/var/spack/repos/builtin/packages/gdb/package.py b/var/spack/repos/builtin/packages/gdb/package.py index fdde649270..a14e166ed4 100644 --- a/var/spack/repos/builtin/packages/gdb/package.py +++ b/var/spack/repos/builtin/packages/gdb/package.py @@ -28,7 +28,8 @@ from spack import * class Gdb(Package): """GDB, the GNU Project debugger, allows you to see what is going on 'inside' another program while it executes -- or what another - program was doing at the moment it crashed.""" + program was doing at the moment it crashed. + """ homepage = "https://www.gnu.org/software/gdb" url = "http://ftp.gnu.org/gnu/gdb/gdb-7.10.tar.gz" diff --git a/var/spack/repos/builtin/packages/gmsh/package.py b/var/spack/repos/builtin/packages/gmsh/package.py index 77e70d675c..1d375f2186 100644 --- a/var/spack/repos/builtin/packages/gmsh/package.py +++ b/var/spack/repos/builtin/packages/gmsh/package.py @@ -32,7 +32,8 @@ class Gmsh(Package): capabilities. Gmsh is built around four modules: geometry, mesh, solver and post-processing. The specification of any input to these modules is done either interactively using the graphical user interface or in ASCII text - files using Gmsh's own scripting language.""" + files using Gmsh's own scripting language. + """ homepage = 'http://gmsh.info' url = 'http://gmsh.info/src/gmsh-2.11.0-source.tgz' diff --git a/var/spack/repos/builtin/packages/lmod/package.py b/var/spack/repos/builtin/packages/lmod/package.py index 15555e1200..c2daca80a5 100644 --- a/var/spack/repos/builtin/packages/lmod/package.py +++ b/var/spack/repos/builtin/packages/lmod/package.py @@ -32,7 +32,8 @@ class Lmod(Package): dynamically change the users' environment through modulefiles. This includes easily adding or removing directories to the PATH environment variable. Modulefiles for Library packages provide environment variables - that specify where the library and header files can be found.""" + that specify where the library and header files can be found. + """ homepage = 'https://www.tacc.utexas.edu/research-development/tacc-projects/lmod' url = 'https://github.com/TACC/Lmod/archive/6.4.1.tar.gz' diff --git a/var/spack/repos/builtin/packages/lua-luafilesystem/package.py b/var/spack/repos/builtin/packages/lua-luafilesystem/package.py index dca7c247fa..9e0e449813 100644 --- a/var/spack/repos/builtin/packages/lua-luafilesystem/package.py +++ b/var/spack/repos/builtin/packages/lua-luafilesystem/package.py @@ -32,7 +32,8 @@ class LuaLuafilesystem(Package): LuaFileSystem offers a portable way to access the underlying directory structure and file attributes. - LuaFileSystem is free software and uses the same license as Lua 5.1""" + LuaFileSystem is free software and uses the same license as Lua 5.1 + """ homepage = 'http://keplerproject.github.io/luafilesystem' url = 'https://github.com/keplerproject/luafilesystem/archive/v_1_6_3.tar.gz' diff --git a/var/spack/repos/builtin/packages/mxml/package.py b/var/spack/repos/builtin/packages/mxml/package.py index db2e7eb441..29e3b27d6e 100644 --- a/var/spack/repos/builtin/packages/mxml/package.py +++ b/var/spack/repos/builtin/packages/mxml/package.py @@ -28,7 +28,8 @@ from spack import * class Mxml(Package): """Mini-XML is a small XML library that you can use to read and write XML and XML-like data files in your application without requiring large - non-standard libraries.""" + non-standard libraries. + """ homepage = "http://www.msweet.org" url = "http://www.msweet.org/files/project3/mxml-2.9.tar.gz" diff --git a/var/spack/repos/builtin/packages/ncdu/package.py b/var/spack/repos/builtin/packages/ncdu/package.py index a22671250e..0842a592cc 100644 --- a/var/spack/repos/builtin/packages/ncdu/package.py +++ b/var/spack/repos/builtin/packages/ncdu/package.py @@ -30,7 +30,8 @@ class Ncdu(Package): to find space hogs on a remote server where you don't have an entire gaphical setup available, but it is a useful tool even on regular desktop systems. Ncdu aims to be fast, simple and easy to use, and should be able - to run in any minimal POSIX-like environment with ncurses installed.""" + to run in any minimal POSIX-like environment with ncurses installed. + """ homepage = "http://dev.yorhel.nl/ncdu" url = "http://dev.yorhel.nl/download/ncdu-1.11.tar.gz" diff --git a/var/spack/repos/builtin/packages/opari2/package.py b/var/spack/repos/builtin/packages/opari2/package.py index b270931d0d..20c67716a4 100644 --- a/var/spack/repos/builtin/packages/opari2/package.py +++ b/var/spack/repos/builtin/packages/opari2/package.py @@ -33,7 +33,8 @@ class Opari2(Package): as well as the usage of pre-instrumented libraries. Furthermore, an efficient way of tracking parent-child relationships was added. Additionally, we extended OPARI2 to support instrumentation of OpenMP 3.0 - tied tasks.""" + tied tasks. + """ homepage = "http://www.vi-hps.org/projects/score-p" url = "http://www.vi-hps.org/upload/packages/opari2/opari2-1.1.2.tar.gz" diff --git a/var/spack/repos/builtin/packages/openjpeg/package.py b/var/spack/repos/builtin/packages/openjpeg/package.py index 6ba368a0f7..fc505e19a9 100644 --- a/var/spack/repos/builtin/packages/openjpeg/package.py +++ b/var/spack/repos/builtin/packages/openjpeg/package.py @@ -31,7 +31,8 @@ class Openjpeg(Package): still-image compression standard from the Joint Photographic Experts Group (JPEG). Since April 2015, it is officially recognized by ISO/IEC and - ITU-T as a JPEG 2000 Reference Software.""" + ITU-T as a JPEG 2000 Reference Software. + """ homepage = "https://github.com/uclouvain/openjpeg" url = "https://github.com/uclouvain/openjpeg/archive/version.2.1.tar.gz" diff --git a/var/spack/repos/builtin/packages/parallel/package.py b/var/spack/repos/builtin/packages/parallel/package.py index 189a5a6054..81c0195651 100644 --- a/var/spack/repos/builtin/packages/parallel/package.py +++ b/var/spack/repos/builtin/packages/parallel/package.py @@ -28,7 +28,8 @@ from spack import * class Parallel(Package): """GNU parallel is a shell tool for executing jobs in parallel using one or more computers. A job can be a single command or a small - script that has to be run for each of the lines in the input.""" + script that has to be run for each of the lines in the input. + """ homepage = "http://www.gnu.org/software/parallel/" url = "http://ftp.gnu.org/gnu/parallel/parallel-20160422.tar.bz2" diff --git a/var/spack/repos/builtin/packages/petsc/package.py b/var/spack/repos/builtin/packages/petsc/package.py index 794633b929..73091bb182 100644 --- a/var/spack/repos/builtin/packages/petsc/package.py +++ b/var/spack/repos/builtin/packages/petsc/package.py @@ -29,7 +29,8 @@ from spack import * class Petsc(Package): """PETSc is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial - differential equations.""" + differential equations. + """ homepage = "http://www.mcs.anl.gov/petsc/index.html" url = "http://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-3.5.3.tar.gz" diff --git a/var/spack/repos/builtin/packages/py-prettytable/package.py b/var/spack/repos/builtin/packages/py-prettytable/package.py index 9d3edd4abb..fa1c17ae8c 100644 --- a/var/spack/repos/builtin/packages/py-prettytable/package.py +++ b/var/spack/repos/builtin/packages/py-prettytable/package.py @@ -28,7 +28,8 @@ from spack import * class PyPrettytable(Package): """PrettyTable is a simple Python library designed to make it quick and easy to represent tabular data in visually - appealing ASCII tables.""" + appealing ASCII tables. + """ homepage = "https://code.google.com/archive/p/prettytable/" url = "https://pypi.python.org/packages/e0/a1/36203205f77ccf98f3c6cf17cf068c972e6458d7e58509ca66da949ca347/prettytable-0.7.2.tar.gz" diff --git a/var/spack/repos/builtin/packages/py-tuiview/package.py b/var/spack/repos/builtin/packages/py-tuiview/package.py index a372ec2b67..5caf3ff143 100644 --- a/var/spack/repos/builtin/packages/py-tuiview/package.py +++ b/var/spack/repos/builtin/packages/py-tuiview/package.py @@ -27,7 +27,8 @@ from spack import * class PyTuiview(Package): """TuiView is a lightweight raster GIS with powerful raster attribute - table manipulation abilities.""" + table manipulation abilities. + """ homepage = "https://bitbucket.org/chchrsc/tuiview" url = "https://bitbucket.org/chchrsc/tuiview/get/tuiview-1.1.7.tar.gz" diff --git a/var/spack/repos/builtin/packages/scorep/package.py b/var/spack/repos/builtin/packages/scorep/package.py index d2efd23c37..e0f7972304 100644 --- a/var/spack/repos/builtin/packages/scorep/package.py +++ b/var/spack/repos/builtin/packages/scorep/package.py @@ -28,7 +28,8 @@ from spack import * class Scorep(Package): """The Score-P measurement infrastructure is a highly scalable and easy-to-use tool suite for profiling, event tracing, and online analysis - of HPC applications.""" + of HPC applications. + """ homepage = "http://www.vi-hps.org/projects/score-p" url = "http://www.vi-hps.org/upload/packages/scorep/scorep-1.2.3.tar.gz" diff --git a/var/spack/repos/builtin/packages/screen/package.py b/var/spack/repos/builtin/packages/screen/package.py index eeaebcbfb7..7edfb44a4d 100644 --- a/var/spack/repos/builtin/packages/screen/package.py +++ b/var/spack/repos/builtin/packages/screen/package.py @@ -27,7 +27,8 @@ from spack import * class Screen(Package): """Screen is a full-screen window manager that multiplexes a physical - terminal between several processes, typically interactive shells.""" + terminal between several processes, typically interactive shells. + """ homepage = "https://www.gnu.org/software/screen/" url = "http://ftp.gnu.org/gnu/screen/screen-4.3.1.tar.gz" diff --git a/var/spack/repos/builtin/packages/swiftsim/package.py b/var/spack/repos/builtin/packages/swiftsim/package.py index ec5e74bd15..c591c48d19 100644 --- a/var/spack/repos/builtin/packages/swiftsim/package.py +++ b/var/spack/repos/builtin/packages/swiftsim/package.py @@ -29,7 +29,8 @@ import llnl.util.tty as tty class Swiftsim(Package): """SPH With Inter-dependent Fine-grained Tasking (SWIFT) provides astrophysicists with a state of the art framework to perform - particle based simulations.""" + particle based simulations. + """ homepage = 'http://icc.dur.ac.uk/swift/' url = 'http://gitlab.cosma.dur.ac.uk/swift/swiftsim/repository/archive.tar.gz?ref=v0.3.0' diff --git a/var/spack/repos/builtin/packages/tau/package.py b/var/spack/repos/builtin/packages/tau/package.py index c70bf31018..1801b41c37 100644 --- a/var/spack/repos/builtin/packages/tau/package.py +++ b/var/spack/repos/builtin/packages/tau/package.py @@ -31,7 +31,8 @@ from llnl.util.filesystem import join_path class Tau(Package): """A portable profiling and tracing toolkit for performance analysis of parallel programs written in Fortran, C, C++, UPC, - Java, Python.""" + Java, Python. + """ homepage = "http://www.cs.uoregon.edu/research/tau" url = "https://www.cs.uoregon.edu/research/tau/tau_releases/tau-2.25.tar.gz" diff --git a/var/spack/repos/builtin/packages/xerces-c/package.py b/var/spack/repos/builtin/packages/xerces-c/package.py index 61c7625f25..9f3ad8a4dc 100644 --- a/var/spack/repos/builtin/packages/xerces-c/package.py +++ b/var/spack/repos/builtin/packages/xerces-c/package.py @@ -30,7 +30,8 @@ class XercesC(Package): C++. Xerces-C++ makes it easy to give your application the ability to read and write XML data. A shared library is provided for parsing, generating, manipulating, and validating XML documents using the DOM, SAX, and SAX2 - APIs.""" + APIs. + """ homepage = "https://xerces.apache.org/xerces-c" url = "https://www.apache.org/dist/xerces/c/3/sources/xerces-c-3.1.4.tar.bz2" diff --git a/var/spack/repos/builtin/packages/zsh/package.py b/var/spack/repos/builtin/packages/zsh/package.py index b65866b1fd..a70d307be9 100644 --- a/var/spack/repos/builtin/packages/zsh/package.py +++ b/var/spack/repos/builtin/packages/zsh/package.py @@ -28,7 +28,8 @@ from spack import * class Zsh(Package): """Zsh is a shell designed for interactive use, although it is also a powerful scripting language. Many of the useful features of bash, ksh, and - tcsh were incorporated into zsh; many original features were added.""" + tcsh were incorporated into zsh; many original features were added. + """ homepage = "http://www.zsh.org" url = "http://downloads.sourceforge.net/project/zsh/zsh/5.1.1/zsh-5.1.1.tar.gz" -- cgit v1.2.3-70-g09d2 From 932cd6fa19d70e6be707c9d03f8f3b83617fba2f Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Wed, 31 Aug 2016 12:41:04 -0400 Subject: Switch lzo download from https to http lzo's download server does not present a valid certificate, so that downloads via https are failing. Spack's MD5 checksum still ensure a safe download. Closes #1675. --- var/spack/repos/builtin/packages/lzo/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/lzo/package.py b/var/spack/repos/builtin/packages/lzo/package.py index 172e57d0cd..1c44ced4d4 100644 --- a/var/spack/repos/builtin/packages/lzo/package.py +++ b/var/spack/repos/builtin/packages/lzo/package.py @@ -29,7 +29,7 @@ class Lzo(Package): """Real-time data compression library""" homepage = 'https://www.oberhumer.com/opensource/lzo/' - url = 'https://www.oberhumer.com/opensource/lzo/download/lzo-2.09.tar.gz' + url = 'http://www.oberhumer.com/opensource/lzo/download/lzo-2.09.tar.gz' version('2.09', 'c7ffc9a103afe2d1bba0b015e7aa887f') version('2.08', 'fcec64c26a0f4f4901468f360029678f') -- cgit v1.2.3-70-g09d2 From 0bd63ce8befc8b7f0ac6e9158aa0610739549b9b Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Fri, 2 Sep 2016 10:53:59 -0400 Subject: Make libiconv work with C11 C11 does not provide gets() any more, so we cannot reference it --- var/spack/repos/builtin/packages/libiconv/gets.patch | 13 +++++++++++++ var/spack/repos/builtin/packages/libiconv/package.py | 4 ++++ 2 files changed, 17 insertions(+) create mode 100644 var/spack/repos/builtin/packages/libiconv/gets.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/libiconv/gets.patch b/var/spack/repos/builtin/packages/libiconv/gets.patch new file mode 100644 index 0000000000..7c4b5562ec --- /dev/null +++ b/var/spack/repos/builtin/packages/libiconv/gets.patch @@ -0,0 +1,13 @@ +--- a/srclib/stdio.in.h ++++ b/srclib/stdio.in.h +@@ -692,10 +692,6 @@ + # undef gets + # endif + _GL_CXXALIASWARN (gets); +-/* It is very rare that the developer ever has full control of stdin, +- so any use of gets warrants an unconditional warning. Assume it is +- always declared, since it is required by C89. */ +-_GL_WARN_ON_USE (gets, "gets is a security hole - use fgets instead"); + #endif + + diff --git a/var/spack/repos/builtin/packages/libiconv/package.py b/var/spack/repos/builtin/packages/libiconv/package.py index f2eeb07b26..982929b80a 100644 --- a/var/spack/repos/builtin/packages/libiconv/package.py +++ b/var/spack/repos/builtin/packages/libiconv/package.py @@ -34,6 +34,10 @@ class Libiconv(Package): version('1.14', 'e34509b1623cec449dfeb73d7ce9c6c6') + # We cannot set up a warning for gets(), since gets() is not part + # of C11 any more and thus might not exist. + patch("gets.patch") + def install(self, spec, prefix): configure('--prefix={0}'.format(prefix), '--enable-extra-encodings') -- cgit v1.2.3-70-g09d2 From 9ceb3f6b492fba7eec7950c685ee30bfb179fdd1 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Fri, 2 Sep 2016 11:23:33 -0400 Subject: Add two famous old versions of autoconf These old versions are often used because their immediate successors are incompatible in some way. --- var/spack/repos/builtin/packages/autoconf/package.py | 2 ++ 1 file changed, 2 insertions(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/autoconf/package.py b/var/spack/repos/builtin/packages/autoconf/package.py index 2de1c390db..5eb7f3347b 100644 --- a/var/spack/repos/builtin/packages/autoconf/package.py +++ b/var/spack/repos/builtin/packages/autoconf/package.py @@ -34,6 +34,8 @@ class Autoconf(Package): version('2.69', '82d05e03b93e45f5a39b828dc9c6c29b') version('2.62', '6c1f3b3734999035d77da5024aab4fbd') + version('2.59', 'd4d45eaa1769d45e59dcb131a4af17a0') + version('2.13', '9de56d4a161a723228220b0f425dc711') depends_on('m4', type='build') -- cgit v1.2.3-70-g09d2 From d876d9b77853559d2d76afc59ee268fe673c3d1f Mon Sep 17 00:00:00 2001 From: "Robert.French" Date: Fri, 2 Sep 2016 15:29:12 +0000 Subject: Globus Toolkit --- .../builtin/packages/globus_toolkit/package.py | 40 ++++++++++++++++++++++ 1 file changed, 40 insertions(+) create mode 100644 var/spack/repos/builtin/packages/globus_toolkit/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/globus_toolkit/package.py b/var/spack/repos/builtin/packages/globus_toolkit/package.py new file mode 100644 index 0000000000..5cec13a5af --- /dev/null +++ b/var/spack/repos/builtin/packages/globus_toolkit/package.py @@ -0,0 +1,40 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GlobusToolkit(Package): + """The Globus Toolkit is an open source software toolkit used for building + grids""" + + homepage = "http://toolkit.globus.org" + url = "http://toolkit.globus.org/ftppub/gt6/installers/src/globus_toolkit-6.0.1470089956.tar.gz" + + version('6.0.1470089956', 'b77fe3cc5a5844df995688b0e630d077') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make('install') -- cgit v1.2.3-70-g09d2 From c7bb523c8f2b01774315cebcb4f552d830ef021c Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Fri, 2 Sep 2016 13:34:07 -0400 Subject: Declare qthreads dependency on automake (#1711) --- var/spack/repos/builtin/packages/qthreads/package.py | 1 + 1 file changed, 1 insertion(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qthreads/package.py b/var/spack/repos/builtin/packages/qthreads/package.py index 634d934938..8d5cc87062 100644 --- a/var/spack/repos/builtin/packages/qthreads/package.py +++ b/var/spack/repos/builtin/packages/qthreads/package.py @@ -54,6 +54,7 @@ class Qthreads(Package): patch("trap.patch") depends_on("autoconf", type="build") + depends_on("automake", type="build") depends_on("hwloc") def install(self, spec, prefix): -- cgit v1.2.3-70-g09d2 From 5146c64dfc5096ce4320270354acb62135fc63e7 Mon Sep 17 00:00:00 2001 From: Jeffrey Salmond Date: Fri, 2 Sep 2016 18:41:35 +0100 Subject: Fixes for the ImageMagick package. (#1709) * add pango dependency * add new package ghostscript-fonts & add to ImageMagick as dependency also tell ImageMagick's configure where the font dir is! * refactor to fix flake8 * add homepage to ghostscript-fonts * use install_tree * remove unneeded import --- .../repos/builtin/packages/ImageMagick/package.py | 7 ++-- .../builtin/packages/ghostscript-fonts/package.py | 37 ++++++++++++++++++++++ 2 files changed, 42 insertions(+), 2 deletions(-) create mode 100644 var/spack/repos/builtin/packages/ghostscript-fonts/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/ImageMagick/package.py b/var/spack/repos/builtin/packages/ImageMagick/package.py index 61d4cc0cb4..0b474285ce 100644 --- a/var/spack/repos/builtin/packages/ImageMagick/package.py +++ b/var/spack/repos/builtin/packages/ImageMagick/package.py @@ -36,19 +36,22 @@ class Imagemagick(Package): version('7.0.2-6', 'aa5689129c39a5146a3212bf5f26d478') depends_on('jpeg') + depends_on('pango') depends_on('libtool', type='build') depends_on('libpng') depends_on('freetype') depends_on('fontconfig') depends_on('libtiff') depends_on('ghostscript') + depends_on('ghostscript-fonts') def url_for_version(self, version): return "https://github.com/ImageMagick/ImageMagick/archive/{0}.tar.gz".format(version) def install(self, spec, prefix): - configure('--prefix={0}'.format(prefix)) - + gs_font_dir = join_path(spec['ghostscript-fonts'].prefix.share, "font") + configure('--prefix={0}'.format(prefix), + '--with-gs-font-dir={0}'.format(gs_font_dir)) make() make('check') make('install') diff --git a/var/spack/repos/builtin/packages/ghostscript-fonts/package.py b/var/spack/repos/builtin/packages/ghostscript-fonts/package.py new file mode 100644 index 0000000000..0f82ed5fb6 --- /dev/null +++ b/var/spack/repos/builtin/packages/ghostscript-fonts/package.py @@ -0,0 +1,37 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GhostscriptFonts(Package): + """Ghostscript Fonts""" + + homepage = "http://ghostscript.com/" + url = "ftp://ftp.imagemagick.org/pub/ImageMagick/delegates/ghostscript-fonts-std-8.11.tar.gz" + + version('8.11', '6865682b095f8c4500c54b285ff05ef6') + + def install(self, spec, prefix): + install_tree('.', join_path(prefix.share, 'font')) -- cgit v1.2.3-70-g09d2 From d78d18c4bdc307e6afa696c8fab09d90706edce5 Mon Sep 17 00:00:00 2001 From: Erik Schnetter Date: Fri, 2 Sep 2016 13:57:35 -0400 Subject: Update OpenMPI description (#1705) --- var/spack/repos/builtin/packages/openmpi/package.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/openmpi/package.py b/var/spack/repos/builtin/packages/openmpi/package.py index b0efe27def..f13feb123d 100644 --- a/var/spack/repos/builtin/packages/openmpi/package.py +++ b/var/spack/repos/builtin/packages/openmpi/package.py @@ -50,12 +50,14 @@ def _verbs_dir(): class Openmpi(Package): - """Open MPI is a project combining technologies and resources from - several other projects (FT-MPI, LA-MPI, LAM/MPI, and PACX-MPI) - in order to build the best MPI library available. A completely - new MPI-2 compliant implementation, Open MPI offers advantages - for system and software vendors, application developers and - computer science researchers. + """The Open MPI Project is an open source Message Passing Interface + implementation that is developed and maintained by a consortium + of academic, research, and industry partners. Open MPI is + therefore able to combine the expertise, technologies, and + resources from all across the High Performance Computing + community in order to build the best MPI library available. + Open MPI offers advantages for system and software vendors, + application developers and computer science researchers. """ homepage = "http://www.open-mpi.org" -- cgit v1.2.3-70-g09d2 From 817c120b1c649963b15bab77e9568eba03ff9e51 Mon Sep 17 00:00:00 2001 From: Alfredo Gimenez Date: Fri, 2 Sep 2016 14:09:46 -0700 Subject: Fix vim package --- var/spack/repos/builtin/packages/vim/package.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/vim/package.py b/var/spack/repos/builtin/packages/vim/package.py index 01eccfab57..5f2e5e19d9 100644 --- a/var/spack/repos/builtin/packages/vim/package.py +++ b/var/spack/repos/builtin/packages/vim/package.py @@ -71,14 +71,14 @@ class Vim(Package): for fs in self.feature_sets: if "+" + fs in spec: if feature_set is not None: - tty.error( + raise InstallError( "Only one feature set allowed, specified %s and %s" % (feature_set, fs)) feature_set = fs if '+gui' in spec: if feature_set is not None: - if feature_set is not 'huge': - tty.error( + if feature_set != 'huge': + raise InstallError( "+gui variant requires 'huge' feature set, " "%s was specified" % feature_set) feature_set = 'huge' -- cgit v1.2.3-70-g09d2 From 19102559f0391a857f01f4002d7dbe537a4f80e2 Mon Sep 17 00:00:00 2001 From: Alfredo Gimenez Date: Fri, 2 Sep 2016 14:15:20 -0700 Subject: Add sbt (scala build tool) package --- var/spack/repos/builtin/packages/sbt/package.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100644 var/spack/repos/builtin/packages/sbt/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/sbt/package.py b/var/spack/repos/builtin/packages/sbt/package.py new file mode 100644 index 0000000000..0d675ef8ff --- /dev/null +++ b/var/spack/repos/builtin/packages/sbt/package.py @@ -0,0 +1,18 @@ +from spack import * +import shutil + + +class Sbt(Package): + """Scala Build Tool""" + + homepage = "http://http://www.scala-sbt.org" + url = "http://http://www.scala-sbt.org/download.html" + + version('0.13.12', 'cec3071d46ef13334c8097cc3467ff28', + url='https://dl.bintray.com/sbt/native-packages/sbt/0.13.12/sbt-0.13.12.tgz') + + depends_on('jdk') + + def install(self, spec, prefix): + shutil.copytree('bin', join_path(prefix, 'bin'), symlinks=True) + shutil.copytree('conf', join_path(prefix, 'conf'), symlinks=True) -- cgit v1.2.3-70-g09d2 From 497bbb3ae319f0bad23e7e6122560d541a32f1f3 Mon Sep 17 00:00:00 2001 From: Massimiliano Culpo Date: Sat, 3 Sep 2016 17:13:47 +0200 Subject: added package : pexsi (#1550) * pexsi : added package * cp2k : added pexsi (works for gcc+openmpi with and without plumed) --- lib/spack/spack/compilers/gcc.py | 4 + lib/spack/spack/compilers/intel.py | 4 + var/spack/repos/builtin/packages/cp2k/package.py | 22 ++++- var/spack/repos/builtin/packages/mpich/package.py | 4 + .../repos/builtin/packages/mvapich2/package.py | 4 + .../repos/builtin/packages/openmpi/package.py | 4 + var/spack/repos/builtin/packages/pexsi/make.inc | 79 ++++++++++++++++ var/spack/repos/builtin/packages/pexsi/package.py | 103 +++++++++++++++++++++ .../repos/builtin/packages/superlu-dist/package.py | 14 +-- 9 files changed, 229 insertions(+), 9 deletions(-) create mode 100644 var/spack/repos/builtin/packages/pexsi/make.inc create mode 100644 var/spack/repos/builtin/packages/pexsi/package.py (limited to 'var') diff --git a/lib/spack/spack/compilers/gcc.py b/lib/spack/spack/compilers/gcc.py index a556f346d7..9ea314efd5 100644 --- a/lib/spack/spack/compilers/gcc.py +++ b/lib/spack/spack/compilers/gcc.py @@ -83,3 +83,7 @@ class Gcc(Compiler): @classmethod def f77_version(cls, f77): return cls.fc_version(f77) + + @property + def stdcxx_libs(self): + return ('-lstdc++', ) diff --git a/lib/spack/spack/compilers/intel.py b/lib/spack/spack/compilers/intel.py index 4f0c12140f..14f4d2dc91 100644 --- a/lib/spack/spack/compilers/intel.py +++ b/lib/spack/spack/compilers/intel.py @@ -80,3 +80,7 @@ class Intel(Compiler): """ return get_compiler_version( comp, '--version', r'\((?:IFORT|ICC)\) ([^ ]+)') + + @property + def stdcxx_libs(self): + return ('-cxxlib', ) diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index ce9675d300..052c7a971c 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -52,12 +52,12 @@ class Cp2k(Package): depends_on('scalapack', when='+mpi') depends_on('plumed+shared+mpi', when='+plumed+mpi') depends_on('plumed+shared~mpi', when='+plumed~mpi') + depends_on('pexsi', when='+mpi') # TODO : add dependency on libint # TODO : add dependency on libsmm, libxsmm # TODO : add dependency on elpa # TODO : add dependency on CUDA - # TODO : add dependency on PEXSI # TODO : add dependency on QUIP # TODO : add dependency on libwannier90 @@ -88,6 +88,7 @@ class Cp2k(Package): } cppflags = [ '-D__FFTW3', + '-D__LIBPEXSI', '-I' + spec['fftw'].prefix.include ] fcflags = copy.deepcopy(optflags[self.spec.compiler.name]) @@ -144,11 +145,28 @@ class Cp2k(Package): '-D__parallel', '-D__SCALAPACK' ]) + fcflags.extend([ + '-I' + join_path(spec['pexsi'].prefix, 'fortran') + ]) ldflags.extend([ '-L' + spec['scalapack'].prefix.lib ]) + libs.extend([ + join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'), + join_path(spec['superlu-dist'].prefix.lib, + 'libsuperlu_dist.a'), + join_path( + spec['parmetis'].prefix.lib, + 'libparmetis.{0}'.format(dso_suffix) + ), + join_path( + spec['metis'].prefix.lib, + 'libmetis.{0}'.format(dso_suffix) + ), + ]) libs.extend(spec['scalapack'].scalapack_shared_libs) - + libs.extend(self.spec['mpi'].mpicxx_shared_libs) + libs.extend(self.compiler.stdcxx_libs) # LAPACK / BLAS ldflags.extend([ '-L' + spec['lapack'].prefix.lib, diff --git a/var/spack/repos/builtin/packages/mpich/package.py b/var/spack/repos/builtin/packages/mpich/package.py index 90670ee517..a36ab4206e 100644 --- a/var/spack/repos/builtin/packages/mpich/package.py +++ b/var/spack/repos/builtin/packages/mpich/package.py @@ -66,6 +66,10 @@ class Mpich(Package): self.spec.mpicxx = join_path(self.prefix.bin, 'mpic++') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') + self.spec.mpicxx_shared_libs = [ + join_path(self.prefix.lib, 'libmpicxx.{0}'.format(dso_suffix)), + join_path(self.prefix.lib, 'libmpi.{0}'.format(dso_suffix)) + ] def install(self, spec, prefix): config_args = ["--prefix=" + prefix, diff --git a/var/spack/repos/builtin/packages/mvapich2/package.py b/var/spack/repos/builtin/packages/mvapich2/package.py index 54caf0e7e1..a123830185 100644 --- a/var/spack/repos/builtin/packages/mvapich2/package.py +++ b/var/spack/repos/builtin/packages/mvapich2/package.py @@ -227,6 +227,10 @@ class Mvapich2(Package): self.spec.mpicxx = join_path(self.prefix.bin, 'mpicxx') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') + self.spec.mpicxx_shared_libs = [ + join_path(self.prefix.lib, 'libmpicxx.{0}'.format(dso_suffix)), + join_path(self.prefix.lib, 'libmpi.{0}'.format(dso_suffix)) + ] def install(self, spec, prefix): # we'll set different configure flags depending on our diff --git a/var/spack/repos/builtin/packages/openmpi/package.py b/var/spack/repos/builtin/packages/openmpi/package.py index f13feb123d..ca6bd473f1 100644 --- a/var/spack/repos/builtin/packages/openmpi/package.py +++ b/var/spack/repos/builtin/packages/openmpi/package.py @@ -129,6 +129,10 @@ class Openmpi(Package): self.spec.mpicxx = join_path(self.prefix.bin, 'mpic++') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') + self.spec.mpicxx_shared_libs = [ + join_path(self.prefix.lib, 'libmpi_cxx.{0}'.format(dso_suffix)), + join_path(self.prefix.lib, 'libmpi.{0}'.format(dso_suffix)) + ] def setup_environment(self, spack_env, run_env): # As of 06/2016 there is no mechanism to specify that packages which diff --git a/var/spack/repos/builtin/packages/pexsi/make.inc b/var/spack/repos/builtin/packages/pexsi/make.inc new file mode 100644 index 0000000000..a8020fb370 --- /dev/null +++ b/var/spack/repos/builtin/packages/pexsi/make.inc @@ -0,0 +1,79 @@ +# Different compiling and linking options. +SUFFIX = linux + +# Compiler and tools +################################################################ +CC = @MPICC +CXX = @MPICXX +FC = @MPIFC +LOADER = @MPICXX + + +AR = ar +ARFLAGS = rvcu +# For System V based machine without ranlib, like Cray and SGI, +# use touch instead. +RANLIB = @RANLIB + +CP = cp +RM = rm +RMFLAGS = -f +################################################################ + +# PEXSI directory +PEXSI_DIR = @PEXSI_STAGE + +# Required libraries directories +DSUPERLU_DIR = @SUPERLU_PREFIX +METIS_DIR = @METIS_PREFIX +PARMETIS_DIR = @PARMETIS_PREFIX +LAPACK_DIR = @LAPACK_PREFIX +BLAS_DIR = @BLAS_PREFIX + +# Includes +PEXSI_INCLUDE = -I${PEXSI_DIR}/include +DSUPERLU_INCLUDE = -I${DSUPERLU_DIR}/include +INCLUDES = ${PEXSI_INCLUDE} ${DSUPERLU_INCLUDE} + +# Libraries +CPP_LIB = @STDCXX_LIB @MPICXX_LIB +#GFORTRAN_LIB = /usr/lib/gcc/x86_64-linux-gnu/4.8/libgfortran.a +LAPACK_LIB = @LAPACK_LIBS +BLAS_LIB = @BLAS_LIBS +DSUPERLU_LIB = ${DSUPERLU_DIR}/lib/libsuperlu_dist.a +PEXSI_LIB = ${PEXSI_DIR}/src/libpexsi_${SUFFIX}.a + +# Graph partitioning libraries +METIS_LIB = -L${METIS_DIR}/lib -lmetis +PARMETIS_LIB = -L${PARMETIS_DIR}/libparmetis -lparmetis + +# Different compiling and linking options. +COMPILE_DEF = -DDEBUG=0 -DRELEASE +COMPILE_FLAG = -O3 -w + +LIBS = ${PEXSI_LIB} ${DSUPERLU_LIB} ${PARMETIS_LIB} ${METIS_LIB} ${LAPACK_LIB} ${BLAS_LIB} ${GFORTRAN_LIB} + +COMPILE_DEF += -DAdd_ + +CPPFLAG = -std=c++11 + +CFLAGS = ${COMPILE_FLAG} ${PROFILE_FLAG} ${INCLUDES} +FFLAGS = ${COMPILE_FLAG} ${PROFILE_FLAG} ${INCLUDES} +CXXFLAGS = ${COMPILE_FLAG} ${CPPFLAG} ${PROFILE_FLAG} ${INCLUDES} +CCDEFS = ${COMPILE_DEF} +CPPDEFS = ${COMPILE_DEF} +LOADOPTS = ${PROFILE_FLAG} ${LIBS} +FLOADOPTS = ${PROFILE_FLAG} ${LIBS} ${CPP_LIB} + +# Generate auto-dependencies +%.d: %.c + @set -e; rm -f $@; \ + $(CC) -M $(CCDEFS) $(CFLAGS) $< > $@.$$$$; \ + sed 's,\($*\)\.o[ :]*,\1.o $@ : ,g' < $@.$$$$ > $@;\ + rm -f $@.$$$$ + +%.d: %.cpp + @set -e; rm -f $@; \ + $(CXX) -M $(CPPDEFS) $(CXXFLAGS) $< > $@.$$$$; \ + sed 's,\($*\)\.o[ :]*,\1.o $@ : ,g' < $@.$$$$ > $@;\ + rm -f $@.$$$$ diff --git a/var/spack/repos/builtin/packages/pexsi/package.py b/var/spack/repos/builtin/packages/pexsi/package.py new file mode 100644 index 0000000000..e74ad6df01 --- /dev/null +++ b/var/spack/repos/builtin/packages/pexsi/package.py @@ -0,0 +1,103 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +import inspect +import os.path +import shutil + +from spack import * + + +class Pexsi(Package): + """The PEXSI library is written in C++, and uses message passing interface + (MPI) to parallelize the computation on distributed memory computing + systems and achieve scalability on more than 10,000 processors. + + The Pole EXpansion and Selected Inversion (PEXSI) method is a fast + method for electronic structure calculation based on Kohn-Sham density + functional theory. It efficiently evaluates certain selected elements + of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian, + which yields a density matrix. It can be used as an alternative to + diagonalization methods for obtaining the density, energy and forces + in electronic structure calculations. + """ + homepage = 'https://math.berkeley.edu/~linlin/pexsi/index.html' + url = 'https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v0.9.0.tar.gz' + + version('0.9.0', '0c1a2de891ba1445dfc184b2fa270ed8') + + depends_on('parmetis') + depends_on('superlu-dist@3.3', when='@0.9.0') + + parallel = False + + def install(self, spec, prefix): + + substitutions = { + '@MPICC': self.spec['mpi'].mpicc, + '@MPICXX': self.spec['mpi'].mpicxx, + '@MPIFC': self.spec['mpi'].mpifc, + '@MPICXX_LIB': ' '.join(self.spec['mpi'].mpicxx_shared_libs), + '@RANLIB': 'ranlib', + '@PEXSI_STAGE': self.stage.source_path, + '@SUPERLU_PREFIX': self.spec['superlu-dist'].prefix, + '@METIS_PREFIX': self.spec['metis'].prefix, + '@PARMETIS_PREFIX': self.spec['parmetis'].prefix, + '@LAPACK_PREFIX': self.spec['lapack'].prefix, + '@BLAS_PREFIX': self.spec['blas'].prefix, + '@LAPACK_LIBS': self.spec['lapack'].lapack_shared_lib, + '@BLAS_LIBS': self.spec['lapack'].blas_shared_lib, + '@STDCXX_LIB': ' '.join(self.compiler.stdcxx_libs) + } + + template = join_path( + os.path.dirname(inspect.getmodule(self).__file__), + 'make.inc' + ) + makefile = join_path( + self.stage.source_path, + 'make.inc' + ) + shutil.copy(template, makefile) + for key, value in substitutions.items(): + filter_file(key, value, makefile) + + make() + # 'make install' does not exist, despite what documentation says + mkdirp(self.prefix.lib) + install( + join_path(self.stage.source_path, 'src', 'libpexsi_linux.a'), + join_path(self.prefix.lib, 'libpexsi.a') + ) + install_tree( + join_path(self.stage.source_path, 'include'), + self.prefix.include + ) + # fortran "interface" + make('-C', 'fortran') + install_tree( + join_path(self.stage.source_path, 'fortran'), + join_path(self.prefix, 'fortran') + ) diff --git a/var/spack/repos/builtin/packages/superlu-dist/package.py b/var/spack/repos/builtin/packages/superlu-dist/package.py index 4b3354e379..85b7f689d0 100644 --- a/var/spack/repos/builtin/packages/superlu-dist/package.py +++ b/var/spack/repos/builtin/packages/superlu-dist/package.py @@ -30,13 +30,14 @@ class SuperluDist(Package): """A general purpose library for the direct solution of large, sparse, nonsymmetric systems of linear equations on high performance machines.""" homepage = "http://crd-legacy.lbl.gov/~xiaoye/SuperLU/" - url = "http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_4.1.tar.gz" + url = "http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_4.1.tar.gz" version('5.0.0', '2b53baf1b0ddbd9fcf724992577f0670') version('4.3', 'ee66c84e37b4f7cc557771ccc3dc43ae') version('4.2', 'ae9fafae161f775fbac6eba11e530a65') version('4.1', '4edee38cc29f687bd0c8eb361096a455') version('4.0', 'c0b98b611df227ae050bc1635c6940e0') + version('3.3', 'f4805659157d93a962500902c219046b') depends_on('mpi') depends_on('blas') @@ -61,14 +62,13 @@ class SuperluDist(Package): 'ARCH = ar', 'ARCHFLAGS = cr', 'RANLIB = true', - 'CC = %s' % spec['mpi'].mpicc, - 'CFLAGS = -fPIC -std=c99 -O2 -I%s -I%s' % - (spec['parmetis'].prefix.include, - spec['metis'].prefix.include), + 'CC = {0}'.format(self.spec['mpi'].mpicc), + 'CFLAGS = -fPIC -std=c99 -O2 -I%s -I%s' % ( + spec['parmetis'].prefix.include, spec['metis'].prefix.include), 'NOOPTS = -fPIC -std=c99', - 'FORTRAN = %s' % spec['mpi'].mpif77, + 'FORTRAN = {0}'.format(self.spec['mpi'].mpif77), 'F90FLAGS = -O2', - 'LOADER = %s' % spec['mpi'].mpif77, + 'LOADER = {0}'.format(self.spec['mpi'].mpif77), 'LOADOPTS =', 'CDEFS = -DAdd_' ]) -- cgit v1.2.3-70-g09d2