24c01d57cf
* fix remaining flake8 errors * imports: sort imports everywhere in Spack We enabled import order checking in #23947, but fixing things manually drives people crazy. This used `spack style --fix --all` from #24071 to automatically sort everything in Spack so PR submitters won't have to deal with it. This should go in after #24071, as it assumes we're using `isort`, not `flake8-import-order` to order things. `isort` seems to be more flexible and allows `llnl` mports to be in their own group before `spack` ones, so this seems like a good switch.
60 lines
2.1 KiB
Python
60 lines
2.1 KiB
Python
# Copyright 2013-2021 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 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('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', '-DGA=ON',
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'-DGA_INCLUDE_PATH=%s' % self.spec['globalarrays'].prefix.include,
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'-DLIBGA=%s' %
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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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