openmolcas: new package at 19.11 (#14099)

* openmolcas: new package at 19.11

* openmolcas: fill description

* openmolcas: rewrite using CMakePackage

* openmolcas: add py-six dep

* openmolcas: use setup_build_environment, setup_run_environment

* openmolcas: remove redundant cmake dep

* openmolcas: explicitly cast Executable to str

1 files changed, 37 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/openmolcas/package.py b/var/spack/repos/builtin/packages/openmolcas/package.py
new file mode 100644
index 0000000000..9728555a35
--- /dev/null
+++ b/var/spack/repos/builtin/packages/openmolcas/package.py
@@ -0,0 +1,37 @@
+# Copyright 2013-2019 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'))
+
+    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,
+        ]