diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/openmolcas/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/openmolcas/package.py | 58 |
1 files changed, 29 insertions, 29 deletions
diff --git a/var/spack/repos/builtin/packages/openmolcas/package.py b/var/spack/repos/builtin/packages/openmolcas/package.py index 45ffdab36f..494ff33fd4 100644 --- a/var/spack/repos/builtin/packages/openmolcas/package.py +++ b/var/spack/repos/builtin/packages/openmolcas/package.py @@ -10,50 +10,50 @@ from spack.package import * class Openmolcas(CMakePackage): """OpenMolcas is a quantum chemistry software package. - The key feature of OpenMolcas is the multiconfigurational approach to - the electronic structure.""" + 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" + url = "https://github.com/Molcas/OpenMolcas/archive/v19.11.tar.gz" - version('21.02', sha256='d0b9731a011562ff4740c0e67e48d9af74bf2a266601a38b37640f72190519ca') - version('19.11', sha256='8ebd1dcce98fc3f554f96e54e34f1e8ad566c601196ee68153763b6c0a04c7b9') + version("21.02", sha256="d0b9731a011562ff4740c0e67e48d9af74bf2a266601a38b37640f72190519ca") + version("19.11", sha256="8ebd1dcce98fc3f554f96e54e34f1e8ad566c601196ee68153763b6c0a04c7b9") - variant('mpi', default=False, description='Build with mpi support.') + 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') + 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:') + patch("CMakeLists.txt.patch", when="target=aarch64:") def setup_build_environment(self, env): - env.set('MOLCAS', self.prefix) + 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) + 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 + "-DLINALG=OpenBLAS", + "-DOPENBLASROOT=%s" % self.spec["openblas"].prefix, + "-DPYTHON_EXECUTABLE=%s" % self.spec["python"].command.path, ] - if '+mpi' in self.spec: + 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') + "-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 |