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Add a new package for gaussian (#5149)

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* 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
This commit is contained in:
zenln 2017-08-17 18:33:44 -05:00 committed by Adam J. Stewart
parent cf796ed595
commit 6d2092e1eb
1 changed files with 71 additions and 0 deletions
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var/spack/repos/builtin/packages/gaussian/package.py Normal file
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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)