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# Copyright 2013-2021 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)
from spack import *
import os
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"
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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