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| -rw-r--r-- | var/spack/repos/builtin/packages/libcint/package.py | 74 |
1 files changed, 74 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/libcint/package.py b/var/spack/repos/builtin/packages/libcint/package.py new file mode 100644 index 0000000000..75991a7b48 --- /dev/null +++ b/var/spack/repos/builtin/packages/libcint/package.py @@ -0,0 +1,74 @@ +############################################################################## +# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/spack/spack +# Please also see the NOTICE and LICENSE files for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Libcint(CMakePackage): + """Library for analytical Gaussian integrals for quantum chemistry.""" + + homepage = "https://github.com/sunqm/libcint" + url = "https://github.com/sunqm/libcint/archive/v3.0.4.tar.gz" + maintainers = ['mfherbst'] + + # + # Versions + # + version('3.0.4', '55607a61313225ef4434d3e96624a008') + + # + # Variants + # + variant('f12', default=True, + description="Enable explicitly correlated f12 integrals.") + variant('coulomb_erf', default=True, + description="Enable attenuated coulomb operator integrals.") + variant('test', default=False, description="Build test programs") + variant('shared', default=True, + description="Build the shared library") + + # + # Dependencies and conflicts + # + depends_on('cmake@2.6:', type="build") + depends_on('blas') + depends_on('python', type=("build", "test"), when="+test") + depends_on('py-numpy', type=("build", "test"), when="+test") + + # Libcint tests only work with a shared libcint library + conflicts('+test~shared') + + # + # Settings and cmake cache + # + def cmake_args(self): + spec = self.spec + args = [ + "-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec), + "-DWITH_F12=" + str("+f12" in spec), + "-DBUILD_SHARED_LIBS=" + str("+shared" in spec), + "-DENABLE_TEST=" + str("+test" in spec), + "-DENABLE_EXAMPLE=OFF", # Requires fortran compiler + ] + return args |