52 lines
2.2 KiB
Python
52 lines
2.2 KiB
Python
# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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import os
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class Gaussian(Package):
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"""Gaussian is a computer program for computational chemistry"""
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homepage = "http://www.gaussian.com/"
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url = "file://{0}/g09.tgz".format(os.getcwd())
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manual_download = True
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version('09', '7d4c95b535e68e48af183920df427e4e')
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def install(self, spec, prefix):
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install_tree('.', prefix.bin)
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patch_install_files = ['flc',
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'linda8.2/opteron-linux/bin/flc',
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'linda8.2/opteron-linux/bin/LindaLauncher',
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'linda8.2/opteron-linux/bin/ntsnet',
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'linda8.2/opteron-linux/bin/pmbuild',
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'linda8.2/opteron-linux/bin/vntsnet',
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'ntsnet'
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]
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for filename in patch_install_files:
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if os.path.isfile(filename):
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filter_file('/mf/frisch/g09', prefix.bin, join_path(prefix.bin,
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filename), string='True')
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patch_install_files = ['linda8.2/opteron-linux/bin/ntsnet',
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'linda8.2/opteron-linux/bin/vntsnet',
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]
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for filename in patch_install_files:
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if os.path.isfile(filename):
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filter_file('/usr/bin/linda', prefix.bin, join_path(prefix.bin,
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filename), string='True')
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def setup_run_environment(self, env):
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env.set('g09root', self.prefix)
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env.set('GAUSSIANHOME', self.prefix)
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env.set('GAUSS_EXEDIR', self.prefix.bin)
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env.set('G09_BASIS', self.prefix.bin.basis)
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env.set('GAUSS_LEXEDIR', join_path(self.prefix.bin, 'linda-exe'))
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env.set('GAUSS_ARCHDIR', self.prefix.bin.arch)
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env.set('GAUSS_BSDDIR', self.prefix.bin.bsd)
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env.prepend_path('LD_LIBRARY_PATH', join_path(self.prefix.bin,
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'linda8.2', 'opteron-linux', 'lib'))
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env.prepend_path('LD_LIBRARY_PATH', self.prefix.bin)
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