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# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import os
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):
install_tree('.', 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)
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