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| -rw-r--r-- | var/spack/repos/builtin/packages/gaussian/package.py | 71 |
1 files changed, 71 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/gaussian/package.py b/var/spack/repos/builtin/packages/gaussian/package.py new file mode 100644 index 0000000000..d2fcee438f --- /dev/null +++ b/var/spack/repos/builtin/packages/gaussian/package.py @@ -0,0 +1,71 @@ +############################################################################## +# Copyright (c) 2013-2016, 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/llnl/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 * +import os +import shutil + + +class Gaussian(Package): + """Gaussian is a computer program for computational chemistry""" + + homepage = "http://www.gaussian.com/" + url = "file://{0}/g09.tgz".format(os.getcwd()) + + version('09', '7d4c95b535e68e48af183920df427e4e') + + def install(self, spec, prefix): + shutil.copytree(os.getcwd(), prefix.bin) + patch_install_files = ['flc', + 'linda8.2/opteron-linux/bin/flc', + 'linda8.2/opteron-linux/bin/LindaLauncher', + 'linda8.2/opteron-linux/bin/ntsnet', + 'linda8.2/opteron-linux/bin/pmbuild', + 'linda8.2/opteron-linux/bin/vntsnet', + 'ntsnet' + ] + for filename in patch_install_files: + if os.path.isfile(filename): + filter_file('/mf/frisch/g09', prefix.bin, join_path(prefix.bin, + filename), string='True') + patch_install_files = ['linda8.2/opteron-linux/bin/ntsnet', + 'linda8.2/opteron-linux/bin/vntsnet', + ] + for filename in patch_install_files: + if os.path.isfile(filename): + filter_file('/usr/bin/linda', prefix.bin, join_path(prefix.bin, + filename), string='True') + + def setup_environment(self, spack_env, run_env): + run_env.set('g09root', self.prefix) + run_env.set('GAUSSIANHOME', self.prefix) + run_env.set('GAUSS_EXEDIR', self.prefix.bin) + run_env.set('G09_BASIS', join_path(self.prefix.bin, 'basis')) + run_env.set('GAUSS_LEXEDIR', join_path(self.prefix.bin, + 'linda-exe')) + run_env.set('GAUSS_ARCHDIR', join_path(self.prefix.bin, 'arch')) + run_env.set('GAUSS_BSDDIR', join_path(self.prefix.bin, 'bsd')) + run_env.prepend_path('LD_LIBRARY_PATH', join_path(self.prefix.bin, + 'linda8.2/opteron-linux/lib')) + run_env.prepend_path('LD_LIBRARY_PATH', self.prefix.bin) |