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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 os
from spack.package import *
class Openmolcas(CMakePackage):
"""OpenMolcas is a quantum chemistry software package.
The key feature of OpenMolcas is the multiconfigurational approach to
the electronic structure."""
homepage = "https://gitlab.com/Molcas/OpenMolcas"
url = "https://github.com/Molcas/OpenMolcas/archive/v19.11.tar.gz"
license("LGPL-2.1-or-later")
version("23.06", sha256="31727161c15ea588217c6511a3007792c74c35391849fa0296c2288d836cf951")
version("21.02", sha256="d0b9731a011562ff4740c0e67e48d9af74bf2a266601a38b37640f72190519ca")
version("19.11", sha256="8ebd1dcce98fc3f554f96e54e34f1e8ad566c601196ee68153763b6c0a04c7b9")
variant("mpi", default=False, description="Build with mpi support.")
depends_on("hdf5")
depends_on("lapack")
depends_on("openblas+ilp64")
depends_on("python@3.7:", type=("build", "run"))
depends_on("py-pyparsing", type=("build", "run"))
depends_on("py-six", type=("build", "run"))
depends_on("mpi", when="+mpi")
depends_on("globalarrays", when="+mpi")
patch("CMakeLists.txt.patch", when="target=aarch64:")
def setup_build_environment(self, env):
env.set("MOLCAS", self.prefix)
def setup_run_environment(self, env):
env.set("MOLCAS", self.prefix)
if self.spec.version >= Version("21.02"):
env.append_path("PATH", self.prefix)
def cmake_args(self):
args = [
"-DLINALG=OpenBLAS",
"-DOPENBLASROOT=%s" % self.spec["openblas"].prefix,
"-DPYTHON_EXECUTABLE=%s" % self.spec["python"].command.path,
]
if "+mpi" in self.spec:
mpi_args = [
"-DMPI=ON",
"-DGA=ON",
"-DGA_INCLUDE_PATH=%s" % self.spec["globalarrays"].prefix.include,
"-DLIBGA=%s" % os.path.join(self.spec["globalarrays"].prefix.lib, "libga.so"),
"-DLIBARMCI=%s"
% os.path.join(self.spec["globalarrays"].prefix.lib, "libarmci.so"),
]
args.extend(mpi_args)
return args
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