# 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 *


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('19.11', sha256='8ebd1dcce98fc3f554f96e54e34f1e8ad566c601196ee68153763b6c0a04c7b9')

    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'))

    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)

    def cmake_args(self):
        return [
            '-DLINALG=OpenBLAS',
            '-DOPENBLASROOT=%s' % self.spec['openblas'].prefix,
            '-DPYTHON_EXECUTABLE=%s' % self.spec['python'].command.path,
        ]

# 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

add v21.02, add mpi variant (#24343)