61 lines
2.2 KiB
Python
61 lines
2.2 KiB
Python
# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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from spack.package import *
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class Openmolcas(CMakePackage):
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"""OpenMolcas is a quantum chemistry software package.
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The key feature of OpenMolcas is the multiconfigurational approach to
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the electronic structure."""
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homepage = "https://gitlab.com/Molcas/OpenMolcas"
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url = "https://github.com/Molcas/OpenMolcas/archive/v19.11.tar.gz"
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version("23.06", sha256="31727161c15ea588217c6511a3007792c74c35391849fa0296c2288d836cf951")
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version("21.02", sha256="d0b9731a011562ff4740c0e67e48d9af74bf2a266601a38b37640f72190519ca")
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version("19.11", sha256="8ebd1dcce98fc3f554f96e54e34f1e8ad566c601196ee68153763b6c0a04c7b9")
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variant("mpi", default=False, description="Build with mpi support.")
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depends_on("hdf5")
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depends_on("lapack")
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depends_on("openblas+ilp64")
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depends_on("python@3.7:", type=("build", "run"))
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depends_on("py-pyparsing", type=("build", "run"))
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depends_on("py-six", type=("build", "run"))
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depends_on("mpi", when="+mpi")
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depends_on("globalarrays", when="+mpi")
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patch("CMakeLists.txt.patch", when="target=aarch64:")
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def setup_build_environment(self, env):
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env.set("MOLCAS", self.prefix)
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def setup_run_environment(self, env):
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env.set("MOLCAS", self.prefix)
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if self.spec.version >= Version("21.02"):
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env.append_path("PATH", self.prefix)
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def cmake_args(self):
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args = [
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"-DLINALG=OpenBLAS",
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"-DOPENBLASROOT=%s" % self.spec["openblas"].prefix,
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"-DPYTHON_EXECUTABLE=%s" % self.spec["python"].command.path,
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]
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if "+mpi" in self.spec:
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mpi_args = [
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"-DMPI=ON",
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"-DGA=ON",
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"-DGA_INCLUDE_PATH=%s" % self.spec["globalarrays"].prefix.include,
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"-DLIBGA=%s" % os.path.join(self.spec["globalarrays"].prefix.lib, "libga.so"),
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"-DLIBARMCI=%s"
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% os.path.join(self.spec["globalarrays"].prefix.lib, "libarmci.so"),
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]
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args.extend(mpi_args)
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return args
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