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-rw-r--r--var/spack/repos/builtin/packages/gaussian/package.py71
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
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+++ b/var/spack/repos/builtin/packages/gaussian/package.py
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+##############################################################################
+# 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)