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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)
# adapted from official quantum espresso package
from spack.package import *
class QESirius(CMakePackage):
"""SIRIUS enabled fork of QuantumESPRESSO."""
homepage = "https://github.com/electronic-structure/q-e-sirius/"
url = "https://github.com/electronic-structure/q-e-sirius/archive/v6.5-rc4-sirius.tar.gz"
git = "https://github.com/electronic-structure/q-e-sirius.git"
maintainers("simonpintarelli")
version("develop-ristretto", branch="ristretto", submodules=True)
version(
"6.7-rc1-sirius",
tag="v6.7-rc1-sirius",
commit="b1c79e30a2f9351316a90ca296f98cffef1f35c3",
submodules=True,
)
variant("mpi", default=True, description="Builds with MPI support")
variant("openmp", default=True, description="Enables OpenMP support")
variant("scalapack", default=False, description="Enables SCALAPACK support")
variant("elpa", default=False, description="Uses ELPA as an eigenvalue solver")
variant("libxc", default=False, description="Support functionals through libxc")
variant("hdf5", default=False, description="Enables HDF5 support")
variant("sirius_apps", default=False, description="Build SIRIUS standalone binaries")
depends_on("sirius +fortran")
depends_on("sirius +apps", when="+sirius_apps")
depends_on("sirius ~apps", when="~sirius_apps")
depends_on("sirius +openmp", when="+openmp")
depends_on("sirius@develop", when="@develop")
depends_on("mpi", when="+mpi")
depends_on("scalapack", when="+scalapack")
depends_on("elpa", when="+elpa")
depends_on("libxc", when="+libxc")
depends_on("hdf5", when="+hdf5")
depends_on("git", type="build")
depends_on("pkgconfig", type="build")
conflicts("~mpi", when="+scalapack", msg="SCALAPACK requires MPI support")
conflicts("~scalapack", when="+elpa", msg="ELPA requires SCALAPACK support")
def cmake_args(self):
args = [
"-DQE_ENABLE_SIRIUS=ON",
"-DQE_ENABLE_CUDA=OFF",
"-DQE_LAPACK_INTERNAL=OFF",
"-DQE_ENABLE_DOC=OFF",
self.define_from_variant("QE_ENABLE_MPI", "mpi"),
self.define_from_variant("QE_ENABLE_OPENMP", "openmp"),
self.define_from_variant("QE_ENABLE_ELPA", "elpa"),
self.define_from_variant("QE_ENABLE_LIBXC", "libxc"),
self.define_from_variant("QE_ENABLE_HDF5", "hdf5"),
self.define_from_variant("QE_ENABLE_SCALAPACK", "scalapack"),
]
# Work around spack issue #19970 where spack sets
# rpaths for MKL just during make, but cmake removes
# them during make install.
if "^mkl" in self.spec:
args.append("-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON")
return args
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