FPLO: add new package (#32580)

6 files changed, 373 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/fplo/MMakefile.patch b/var/spack/repos/builtin/packages/fplo/MMakefile.patch
new file mode 100644
index 0000000000..beb6fb2bb3
--- /dev/null
+++ b/var/spack/repos/builtin/packages/fplo/MMakefile.patch
@@ -0,0 +1,61 @@
+--- a/FPLO22.00-62/install/MMakefile	2022-07-06 01:06:19.000000000 -0500
++++ b/FPLO22.00-62/install/MMakefile	2022-08-28 16:23:30.921835477 -0500
+@@ -106,7 +106,7 @@
+ 
+ # directories with source code to compile
+ parentpath=../..
+-srcdir="COMMON ISO SLABIFY FEDIT CALC CIF OPTICS"
++srcdir="COMMON SLABIFY ISO FEDIT CALC CIF OPTICS"
+ doxinstall=0
+ xsrcdir="XFPLO"
+ moddir="MODULES"
+@@ -245,17 +245,15 @@
+ 
+ ###########################
+ # mkl
+-echo "Please enter if you want to use the MKL eigenvalue solver (y/n) [default n]:" ; read YN 
+-if [ "x$YN"  = "xy" -o "x$YN" =  "xY"  ];then    mkl=1; fi
++#echo "Please enter if you want to use the MKL eigenvalue solver (y/n) [default n]:" ; read YN 
++#if [ "x$YN"  = "xy" -o "x$YN" =  "xY"  ];then    mkl=1; fi
+ if [ $mkl = 1 ] ; then
+     nmkl=$(echo "$MKLROOT" | sed -e "s/[\t\n ]*//g" | wc -c)
+     if [ $nmkl -gt 1 ] ; then
+ 	echo "I found an mkl path"
+     else
+ 	echo "I did not find the mkl path you will have to setup the \n\
+-linkage yourself (README) or restart and answer no."
+-	echo "Press enter to continue:" ;read YN
+-	mkl=1
++linkage yourself (README)."
+     fi
+ else
+     use_own_lapack=1
+@@ -346,27 +344,7 @@
+ echo ""
+ ################################################################################
+ echo "        C-Compiler  C++-Compiler F90-Compiler system specification"
+-echo "probing $CC         $CXX         $F90         $hostname"
+-if   [ -f "$configdir/$CC-$F90-$hostname" ]
+-then
+-   conffile="$configdir/$CC-$F90-$hostname"
+-else
+-    echo "probing $CC         $CXX         $F90         $hostname"
+-    if [ -f "$configdir/$CC-$F90-$sname-$os_rel" ]
+-    then
+-        conffile="$configdir/$CC-$F90-$sname-$os_rel"
+-    else
+-        echo "probing $CC         $CXX         $F90         $hostname"
+-	if [ -f "$configdir/$CC-$F90-$sname" ] 
+-	then
+-	    conffile="$configdir/$CC-$F90-$sname"
+-	else
+-	    echo "No configuration file for your settings are available!"
+-	    exit
+-	fi
+-    fi
+-fi
+-
++conffile=$configdir/
+ 
+ 
+ # make installdir
diff --git a/var/spack/repos/builtin/packages/fplo/fedit_py.patch b/var/spack/repos/builtin/packages/fplo/fedit_py.patch
new file mode 100644
index 0000000000..a667b82a42
--- /dev/null
+++ b/var/spack/repos/builtin/packages/fplo/fedit_py.patch
@@ -0,0 +1,12 @@
+--- a/FPLO22.00-62/PYTHON/fedit.py	2022-09-03 13:05:21.631163009 -0500
++++ b/FPLO22.00-62/PYTHON/fedit.py	2022-09-03 13:06:37.636210691 -0500
+@@ -20,8 +20,8 @@
+ Checkout the examples delivered with **fplo**.
+ '''
+ import sys,os
+-import pyfplo.fploio as fploio
+ import pyfplo.common
++import pyfplo.fploio as fploio
+ version=pyfplo.common.Version()
+ Version=pyfplo.common.Version
+ 
diff --git a/var/spack/repos/builtin/packages/fplo/lapackconfig.patch b/var/spack/repos/builtin/packages/fplo/lapackconfig.patch
new file mode 100644
index 0000000000..2108d5a562
--- /dev/null
+++ b/var/spack/repos/builtin/packages/fplo/lapackconfig.patch
@@ -0,0 +1,11 @@
+--- a/FPLO22.00-62/PYTHON/setuphelper.py	2022-08-28 19:19:42.693913426 -0500
++++ b/FPLO22.00-62/PYTHON/setuphelper.py	2022-08-28 19:20:54.902954741 -0500
+@@ -233,7 +233,7 @@
+         self.ccompiler\
+             =CompilerConfig.find(ccompilerconfigs,'gcc')
+ 
+-        self.lapackconfig=LapackConfig.find(lapackconfigs,'our own copy')
++        self.lapackconfig=LapackConfig.find(lapackconfigs,'mkl 64bit integer 32bit')
+         
+         if "--lapackgeneric" in sys.argv:
+             sys.argv.remove("--lapackgeneric")
diff --git a/var/spack/repos/builtin/packages/fplo/ncurses.patch b/var/spack/repos/builtin/packages/fplo/ncurses.patch
new file mode 100644
index 0000000000..7887ebc7db
--- /dev/null
+++ b/var/spack/repos/builtin/packages/fplo/ncurses.patch
@@ -0,0 +1,96 @@
+diff -ur a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386 b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386
+--- a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386	2022-07-03 08:48:02.000000000 -0500
++++ b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-i386	2022-08-28 14:02:03.303297840 -0500
+@@ -41,7 +41,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
+diff -ur a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64 b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64
+--- a/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64	2022-07-03 08:48:24.000000000 -0500
++++ b/FPLO22.00-62/install/conf/gcc-gfortran-Linux-x86_64	2022-08-28 14:02:14.381306024 -0500
+@@ -42,7 +42,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
+diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386 b/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386
+--- a/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386	2021-01-19 04:09:45.000000000 -0600
++++ b/FPLO22.00-62/install/conf/gcc-ifort-Darwin-i386	2022-08-28 14:02:25.597314302 -0500
+@@ -47,7 +47,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
+diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386 b/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386
+--- a/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386	2021-01-19 04:09:50.000000000 -0600
++++ b/FPLO22.00-62/install/conf/gcc-ifort-Linux-i386	2022-08-28 14:02:37.508323085 -0500
+@@ -47,7 +47,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
+diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64 b/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64
+--- a/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64	2021-01-19 04:09:55.000000000 -0600
++++ b/FPLO22.00-62/install/conf/gcc-ifort-Linux-ia64	2022-08-28 14:02:53.211334647 -0500
+@@ -32,7 +32,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
+diff -ur a/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64 b/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64
+--- a/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64	2022-05-15 01:53:01.000000000 -0500
++++ b/FPLO22.00-62/install/conf/gcc-ifort-Linux-x86_64	2022-08-28 14:03:11.580348155 -0500
+@@ -49,7 +49,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
+diff -ur a/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386 b/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386
+--- a/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386	2021-01-19 04:10:07.000000000 -0600
++++ b/FPLO22.00-62/install/conf/icc-ifort-Darwin-i386	2022-08-28 14:03:21.741355617 -0500
+@@ -47,7 +47,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
+diff -ur a/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64 b/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64
+--- a/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64	2021-01-19 04:10:11.000000000 -0600
++++ b/FPLO22.00-62/install/conf/icc-ifort-Darwin-x86_64	2022-08-28 14:03:31.829363021 -0500
+@@ -49,7 +49,7 @@
+ #TODO: set here the curses system library
+ #      on Linux systems it must be -lncurses
+ #
+-LIBS_CURSES=" -lncurses"
++LIBS_CURSES=" -lncurses -ltinfo"
+ 
+ 
+ 
diff --git a/var/spack/repos/builtin/packages/fplo/package.py b/var/spack/repos/builtin/packages/fplo/package.py
new file mode 100644
index 0000000000..60db293e67
--- /dev/null
+++ b/var/spack/repos/builtin/packages/fplo/package.py
@@ -0,0 +1,159 @@
+# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import glob
+import os
+import platform
+
+from spack.package import *
+
+
+class Fplo(MakefilePackage):
+    """The FPLO(R) package is a full-potential local-orbital code to solve the
+    Kohn-Sham equations on a regular lattice or with free boundary conditions
+    (finite systems). Relativistic effects are treated either in a
+    scalar-relativistic or a full  4-component formalism.  Available
+    functionals are LSDA, GGA (PBE 96) and LSDA/GGA+U. Orbital polarization
+    correction can be applied."""
+
+    homepage = "https://www.fplo.de/"
+    url = "file://{0}/FPLO22.00-62.tar.gz".format(os.getcwd())
+    manual_download = True
+
+    maintainers = ["glennpj"]
+
+    version("22.00-62", sha256="0d1d4e9c1e8e41900901e26c3cd08ee39dcfdeb3f2c4c8862055eaf704b6d69e")
+
+    # TODO: Try to get LAPACK to work with something other than MKL. The build
+    # fails even with the fallback/builtin lapack.
+
+    # This patch replaces the default builtin lapack with MKL, as MKL is the
+    # only functioning LAPACK implementation.
+    patch("lapackconfig.patch")
+
+    # This patch does 3 things: (1) Change the order of the src directories so
+    # the object dependencies are correct; (2) removes interactivity; and (3)
+    # explicitly sets the configuration.
+    patch("MMakefile.patch")
+
+    # Add '-ltinfo' for linking.
+    patch("ncurses.patch")
+
+    # Set the names for QT and PYTHON.
+    patch("qt-make.patch")
+
+    # Sets the correct python module import order.
+    patch("fedit_py.patch")
+
+    depends_on("mkl")
+    depends_on("ncurses")
+    depends_on("perl", type="run")
+    depends_on("qt@5+opengl")
+
+    extends("python")
+    depends_on("py-numpy")
+
+    conflicts("%gcc@12:")
+
+    @property
+    def build_directory(self):
+        return join_path(self.stage.source_path, "FPLO{0}".format(self.version))
+
+    def edit(self, spec, prefix):
+        # Need to set this to 'gcc' even if using the intel compiler as all of
+        # the configuration files are named with 'gcc'.
+        if platform.system() == "Linux":
+            fplo_cc = "gcc"
+        else:
+            fplo_cc = os.path.basename(self.compiler.cc)
+
+        fplo_fc = os.path.basename(self.compiler.fc)
+
+        conffile = "{0}-{1}-{2}-{3}".format(
+            fplo_cc, fplo_fc, platform.system(), platform.machine()
+        )
+        mmakefile = FileFilter(join_path(self.build_directory, "install", "MMakefile"))
+        mmakefile.filter(r"(^conffile=\$configdir/)$", r"\1{0}".format(conffile))
+        mmakefile.filter(r"(^mkl=).*", r"\11")
+
+        # use spack compiler
+        files = glob.glob(join_path(self.build_directory, "install", "conf", "*"))
+        filter_file(r"^\s*CC\s*=.*", "CC=" + spack_cc, *files)
+        filter_file(r"^\s*CXX\s*=.*", "CXX=" + spack_cxx, *files)
+        filter_file(r"^\s*F90\s*=.*", "F90=" + spack_fc, *files)
+
+        # patch for 64 bit integers
+        if "^mkl+ilp64" in spec:
+            setuphelper = FileFilter(join_path(self.build_directory, "PYTHON", "setuphelper.py"))
+            setuphelper.filter("mkl 64bit integer 32bit", "mkl 64bit integer 64bit")
+
+        # setup python build
+        python_makefile = FileFilter(join_path(self.build_directory, "PYTHON", "Makefile"))
+        python_makefile.filter(r"(build_ext\s* --inplace)\s*--interactive(\s*.*)", r"\1\2")
+
+    def build(self, spec, prefix):
+        mmakefile = Executable(join_path(self.build_directory, "install", "MMakefile"))
+        mmakefile_args = [
+            "-f90",
+            spack_fc,
+            "-cc",
+            spack_cc,
+            "-c+",
+            spack_cxx,
+        ]
+
+        with working_dir(self.build_directory):
+            # copy contents of bin
+            copy_tree("bin", join_path(self.stage.source_path, "bin"))
+
+            # configure the build
+            with working_dir("install"):
+                mmakefile(*mmakefile_args)
+
+            # build main
+            make()
+            make("install")
+
+            # build XFBP
+            with working_dir(join_path("XFBP_rel", "XFBP")):
+                make()
+                make("install")
+
+            # build XFPLO
+            with working_dir(join_path("XFPLO_rel", "XFPLO")):
+                make()
+                make("install")
+
+            # build python
+            with working_dir("PYTHON"):
+                if "^python@:2" in self.spec:
+                    make()
+                else:
+                    make("python3")
+
+    def install(self, spec, prefix):
+        with working_dir(self.stage.source_path):
+            install_tree("bin", prefix.bin)
+
+        with working_dir(self.build_directory):
+            install_tree("DOC", join_path(prefix.share, "DOC"))
+            with working_dir("PYTHON"):
+                install_tree("pyfplo", join_path(python_platlib, "pyfplo"))
+
+    @run_after("install")
+    def perl_interpreter(self):
+        with working_dir(self.prefix.bin):
+            pattern = "^#!.*/usr/bin/perl"
+            repl = "#!{0}".format(self.spec["perl"].command.path)
+            files = [
+                "fconv2",
+                "fconvdens2",
+                "fdowngrad.pl",
+                "fout2in",
+                "grBhfat",
+                "grpop",
+            ]
+            for file in files:
+                filter_file(pattern, repl, *files, backup=False)
diff --git a/var/spack/repos/builtin/packages/fplo/qt-make.patch b/var/spack/repos/builtin/packages/fplo/qt-make.patch
new file mode 100644
index 0000000000..3099353a91
--- /dev/null
+++ b/var/spack/repos/builtin/packages/fplo/qt-make.patch
@@ -0,0 +1,34 @@
+diff -ru a/FPLO22.00-62/XFBP_rel/XFBP/makefile b/FPLO22.00-62/XFBP_rel/XFBP/makefile
+--- a/FPLO22.00-62/XFBP_rel/XFBP/makefile	2022-08-29 18:10:09.672721299 -0500
++++ b/FPLO22.00-62/XFBP_rel/XFBP/makefile	2022-08-29 18:10:39.779667413 -0500
+@@ -1,7 +1,7 @@
+ MAKE=make
+ QMAKE4=qmake
+ QMAKE4=qmake-qt4
+-QMAKE5=qmake -qt=5
++QMAKE5=qmake
+ QTVERSION=5
+ #QMAKE=/usr/local/qt4.5/bin/qmake
+ #QMAKE=/opt/trolltech/QT-4.6.2/bin/qmake
+@@ -15,8 +15,8 @@
+ # The config program could be named python-config
+ # or python2.7-config or python3-config or similar.
+ # You might need to install python-dev or python3-dev or somthing like this.
+-PYTHON=python3
+-PYCONFIG=python3-config
++PYTHON=python
++PYCONFIG=python-config
+ 
+ PROJECT1=XFBP
+ PROJECT1PYTHON=XFBPWITHPYTHON
+diff -ru a/FPLO22.00-62/XFPLO_rel/XFPLO/makefile b/FPLO22.00-62/XFPLO_rel/XFPLO/makefile
+--- a/FPLO22.00-62/XFPLO_rel/XFPLO/makefile	2022-08-29 18:10:09.654721332 -0500
++++ b/FPLO22.00-62/XFPLO_rel/XFPLO/makefile	2022-08-29 18:10:58.263635879 -0500
+@@ -1,6 +1,6 @@
+ MAKE=make
+ QMAKE4=qmake-qt4
+-QMAKE5=qmake -qt=5
++QMAKE5=qmake
+ #QMAKE4=/usr/local/qt4.5/bin/qmake
+ #QMAKE4=/opt/trolltech/QT-4.6.2/bin/qmake
+ PROJECT1=XFPLO