a8ccb8e116
- [x] add `concretize.lp`, `spack.yaml`, etc. to licensed files
- [x] update all licensed files to say 2013-2021 using
`spack license update-copyright-year`
- [x] appease mypy with some additions to package.py that needed
for oneapi.py
60 lines
1.9 KiB
Python
60 lines
1.9 KiB
Python
# Copyright 2013-2021 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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manual_download = True
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maintainers = ['antoniokaust']
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version('16-B.01', sha256='0b2cf60aa85d2c8c8e7547446e60e8e8cb67eec20e5f13c4a3e4e7616dcdf122')
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version('09-D.01', sha256='ef14885b5e334b6ec44a93bfd7225c634247dc946416af3087ab055bf05f54cd')
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@property
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def ver(self):
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return self.version.string.split('-')[0]
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@property
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def g_root(self):
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return join_path(self.prefix, 'g' + self.ver)
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@property
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def g_bsd(self):
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return join_path(self.g_root, 'bsd')
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def url_for_version(self, version):
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return "file://{0}/g{1}.tgz".format(os.getcwd(), version)
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def install(self, spec, prefix):
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install_tree('.', self.g_root)
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@run_after('install')
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def bsd_install(self):
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with working_dir(self.g_root):
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bsd_install = Executable(join_path('bsd', 'install'))
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bsd_install()
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def setup_run_environment(self, env):
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env.set('g' + self.ver + 'root', self.prefix)
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env.prepend_path('GAUSS_EXEDIR', self.g_root)
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env.prepend_path('GAUSS_EXEDIR', self.g_bsd)
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env.prepend_path('PATH', self.g_root)
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env.prepend_path('PATH', self.g_bsd)
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env.set('GAUSS_LEXEDIR', join_path(self.g_root, 'linda-exe'))
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env.set('GAUSS_ARCHDIR', join_path(self.g_root, 'arch'))
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env.set('GAUSS_BSDDIR', self.g_bsd)
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env.set('G' + self.ver + 'BASIS', join_path(self.g_root, 'basis'))
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env.prepend_path('LD_LIBRARY_PATH', self.g_root)
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env.prepend_path('LD_LIBRARY_PATH', self.g_bsd)
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