From fcd25109be89409e34ff2946c74d9ca4bd12d90f Mon Sep 17 00:00:00 2001 From: naromero77 Date: Sun, 12 Jul 2020 00:59:22 -0500 Subject: [PATCH] Initial version of PySCF. --- .../builtin/packages/py-pyscf/package.py | 43 +++++++++++++++++++ 1 file changed, 43 insertions(+) create mode 100644 var/spack/repos/builtin/packages/py-pyscf/package.py diff --git a/var/spack/repos/builtin/packages/py-pyscf/package.py b/var/spack/repos/builtin/packages/py-pyscf/package.py new file mode 100644 index 00000000000..53224e8e53f --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pyscf/package.py @@ -0,0 +1,43 @@ +# Copyright 2013-2020 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 PyPyscf(PythonPackage): + """PySCF is a collection of electronic structure programs powered + by Python.""" + + homepage = "https://sunqm.github.io/pyscf/" + git = "https://github.com/pyscf/pyscf" + + maintainers = ['naromero77'] + + version('1.7.3', tag='v1.7.3') + + # dependencies + depends_on('cmake@2.8:', type='build') + depends_on('python@2.6:', type=('build', 'run')) + depends_on('py-numpy@1.8.0:', type=('build', 'run')) + depends_on('py-scipy@0.12:', type=('build', 'run')) + depends_on('py-h5py@2.3.0:', type=('build', 'run')) + depends_on('blas') + depends_on('libcint+coulomb_erf+f12') + depends_on('libxc') + depends_on('xcfun@pyscf') + + def setup_build_environment(self, env): + # Tell PSCF where supporting libraries are located." + spec = self.spec + + pyscf_search_dir = [] + pyscf_search_dir.append(spec['blas'].prefix) + pyscf_search_dir.append(spec['libcint'].prefix) + pyscf_search_dir.append(spec['libxc'].prefix) + pyscf_search_dir.append(spec['xcfun'].prefix) + pyscf_search_dir.append(spec['xcfun'].prefix + '/include/XCFun') + + env.set('PYSCF_INC_DIR', format(":").join(pyscf_search_dir))