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# Copyright 2013-2024 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 os
from spack.package import *
class Libgridxc(MakefilePackage):
"""A library to compute the exchange and correlation energy and potential
in spherical (i.e. an atom) or periodic systems.
"""
homepage = "https://gitlab.com/siesta-project/libraries/libgridxc"
git = "https://gitlab.com/siesta-project/libraries/libgridxc.git"
url = "https://gitlab.com/siesta-project/libraries/libgridxc/-/archive/libgridxc-0.9.6/libgridxc-libgridxc-0.9.6.tar.gz"
version("0.9.6", sha256="3b89ccc02d65729ea2d7cb291ae1d9b53acd65c1fd144e8846362cffb71b114a")
version("0.9.5", sha256="98aa34dbaffe360ff332606eebb7c842994244a3114015d89c5a3850298c40aa")
version("0.9.1", sha256="346735e30dd3a4099532a985b7a491f6d2b882954a527bdac655d87232be5341")
version("0.8.5", sha256="af293be83d85908231aba9074f2b51545457bc7fce87fab9f72010a10f0028a6")
version("0.8.4", sha256="b4f2f4af1f0c98b9e82505b99924da16e8c7719dd3e3e95f1d16e504b43944ce")
version("0.8.3", sha256="01643c2e009474d4eb1f945f7e506f465bf0378d19e56028bc4a9af56ab0b1f3")
version("0.8.0", sha256="ff89b3302f850d1d9f651951e4ade20dfa4c71c809a2d86382c6797392064c9c")
version("0.7.6", sha256="058b80f40c85997eea0eae3f15b7cc8105f817e59564106308b22f57a03b216b")
depends_on("autoconf@2.69:", type="build")
depends_on("automake@1.14:", type="build")
depends_on("libtool@2.4.2:", type="build")
depends_on("m4", type="build")
depends_on("libxc@:4.3.4", when="@0.8.0:")
build_directory = "build"
parallel = False
def edit(self, spec, prefix):
sh = which("sh")
with working_dir("build", create=True):
sh("../src/config.sh")
copy("../extra/fortran.mk", "fortran.mk")
@property
def build_targets(self):
args = ["PREFIX={0}".format(self.prefix), "FC=fc"]
if self.spec.satisfies("@0.8.0:"):
args += ["WITH_LIBXC=1", "LIBXC_ROOT={0}".format(self.spec["libxc"].prefix)]
return args
def install(self, spec, prefix):
mkdirp(join_path(self.prefix, "share", "org.siesta-project"))
install(
join_path(self.prefix, "gridxc.mk"),
join_path(self.prefix, "share", "org.siesta-project", "gridxc.mk"),
)
os.remove(join_path(self.prefix, "gridxc.mk"))
install(
join_path(self.prefix, "libxc.mk"),
join_path(self.prefix, "share", "org.siesta-project", "libxc.mk"),
)
os.remove(join_path(self.prefix, "libxc.mk"))
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