Add a new package for gaussian (#5149)

* Gaussian: Gaussian install

* Adding Patch to spack installed files

* Adding extra environment variables for gaussian at run time

* Adding provides linda

* Adding linda as a provided package

* Shortning vars and fixing flake8 indentation and spacings

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)