diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/openmolcas/package.py | 23 |
1 files changed, 21 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/openmolcas/package.py b/var/spack/repos/builtin/packages/openmolcas/package.py index 5911bf6ac4..8bc33206db 100644 --- a/var/spack/repos/builtin/packages/openmolcas/package.py +++ b/var/spack/repos/builtin/packages/openmolcas/package.py @@ -4,6 +4,7 @@ # SPDX-License-Identifier: (Apache-2.0 OR MIT) from spack import * +import os class Openmolcas(CMakePackage): @@ -14,14 +15,19 @@ class Openmolcas(CMakePackage): 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:') @@ -30,10 +36,23 @@ class Openmolcas(CMakePackage): 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): - return [ + args = [ '-DLINALG=OpenBLAS', '-DOPENBLASROOT=%s' % self.spec['openblas'].prefix, - '-DPYTHON_EXECUTABLE=%s' % self.spec['python'].command.path, + '-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 |