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 +++++ 1 file changed, 5 insertions(+) create mode 100644 etc/spack/packages.yaml (limited to 'etc') 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 -- 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 'etc') 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 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 'etc') 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