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# Copyright 2013-2023 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
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 spec["mkl"].satisfies("+ilp64"):
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"):
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)
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