# 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"))