38 lines
1.2 KiB
Python
38 lines
1.2 KiB
Python
# Copyright 2013-2020 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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from spack 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('19.11', sha256='8ebd1dcce98fc3f554f96e54e34f1e8ad566c601196ee68153763b6c0a04c7b9')
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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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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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def cmake_args(self):
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return [
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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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