From 2c317760076b5701b421e7ee3636acc9def713c1 Mon Sep 17 00:00:00 2001 From: Justin S <3630356+codeandkey@users.noreply.github.com> Date: Tue, 10 Dec 2019 17:33:52 -0600 Subject: [PATCH] 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 --- .../builtin/packages/openmolcas/package.py | 37 +++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 var/spack/repos/builtin/packages/openmolcas/package.py 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, + ]