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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)
from spack.package import *
class Dftfe(CMakePackage):
"""Real-space DFT calculations using Finite Elements"""
homepage = "https://sites.google.com/umich.edu/dftfe/"
url = "https://github.com/dftfeDevelopers/dftfe/archive/0.5.1.tar.gz"
maintainers("rmsds")
license("LGPL-2.1-or-later")
version("0.6.0", sha256="66b633a3aae2f557f241ee45b2faa41aa179e4a0bdf39c4ae2e679a2970845a1")
version("0.5.2", sha256="9dc4fa9f16b00be6fb1890d8af4a1cd3e4a2f06a2539df999671a09f3d26ec64")
version("0.5.1", sha256="e47272d3783cf675dcd8bc31da07765695164110bfebbbab29f5815531f148c1")
version("0.5.0", sha256="9aadb9a9b059f98f88c7756b417423dc67d02f1cdd2ed7472ba395fcfafc6dcb")
variant(
"scalapack",
default=True,
description="Use ScaLAPACK, strongly recommended for problem sizes >5000 electrons",
)
variant(
"build_type",
default="Release",
description="The build type to build",
values=("Debug", "Release"),
)
depends_on("mpi")
depends_on("dealii+p4est+petsc+slepc+int64+scalapack+mpi")
depends_on("dealii+p4est+petsc+slepc+int64+scalapack+mpi@9.0.0:", when="@0.5.1:")
depends_on("scalapack", when="+scalapack")
depends_on("alglib")
depends_on("libxc")
depends_on("spglib")
depends_on("libxml2")
def cmake_args(self):
spec = self.spec
args = [
"-DCMAKE_C_COMPILER={0}".format(spec["mpi"].mpicc),
"-DCMAKE_CXX_COMPILER={0}".format(spec["mpi"].mpicxx),
"-DALGLIB_DIR={0}".format(spec["alglib"].prefix),
"-DLIBXC_DIR={0}".format(spec["libxc"].prefix),
"-DXML_LIB_DIR={0}/lib".format(spec["libxml2"].prefix),
"-DXML_INCLUDE_DIR={0}/include".format(spec["libxml2"].prefix),
"-DSPGLIB_DIR={0}".format(spec["spglib"].prefix),
]
if spec.satisfies("^intel-mkl"):
args.append("-DWITH_INTEL_MKL=ON")
else:
args.append("-DWITH_INTEL_MKL=OFF")
if spec.satisfies("%gcc"):
args.append("-DCMAKE_C_FLAGS=-fpermissive")
args.append("-DCMAKE_CXX_FLAGS=-fpermissive")
return args
@when("@:0.5.2")
def install(self, spec, prefix):
mkdirp(prefix.bin)
mkdirp(prefix.lib64)
install(join_path(self.build_directory, "main"), join_path(prefix.bin, "dftfe"))
install(join_path(self.build_directory, "libdftfe.so"), prefix.lib64)
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