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# Copyright 2013-2021 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/"
manual_download = True
maintainers = ['antoniokaust']
version('16-B.01', sha256='0b2cf60aa85d2c8c8e7547446e60e8e8cb67eec20e5f13c4a3e4e7616dcdf122')
version('09-D.01', sha256='ef14885b5e334b6ec44a93bfd7225c634247dc946416af3087ab055bf05f54cd')
@property
def ver(self):
return self.version.string.split('-')[0]
@property
def g_root(self):
return join_path(self.prefix, 'g' + self.ver)
@property
def g_bsd(self):
return join_path(self.g_root, 'bsd')
def url_for_version(self, version):
return "file://{0}/g{1}.tgz".format(os.getcwd(), version)
def install(self, spec, prefix):
install_tree('.', self.g_root)
@run_after('install')
def bsd_install(self):
with working_dir(self.g_root):
bsd_install = Executable(join_path('bsd', 'install'))
bsd_install()
def setup_run_environment(self, env):
env.set('g' + self.ver + 'root', self.prefix)
env.prepend_path('GAUSS_EXEDIR', self.g_root)
env.prepend_path('GAUSS_EXEDIR', self.g_bsd)
env.prepend_path('PATH', self.g_root)
env.prepend_path('PATH', self.g_bsd)
env.set('GAUSS_LEXEDIR', join_path(self.g_root, 'linda-exe'))
env.set('GAUSS_ARCHDIR', join_path(self.g_root, 'arch'))
env.set('GAUSS_BSDDIR', self.g_bsd)
env.set('G' + self.ver + 'BASIS', join_path(self.g_root, 'basis'))
env.prepend_path('LD_LIBRARY_PATH', self.g_root)
env.prepend_path('LD_LIBRARY_PATH', self.g_bsd)
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