spack/var/spack/repos/builtin/packages/gaussian/package.py

# Copyright 2013-2020 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)