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# Copyright 2013-2024 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)
import os
from spack.package import *
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")
depends_on("tcsh")
def patch(self):
csh = join_path(self.spec["tcsh"].prefix.bin, "csh")
tcsh = join_path(self.spec["tcsh"].prefix.bin, "tcsh")
dirs = ["bsd", "tests"]
for d in dirs:
for f in next(os.walk(d))[2]:
filter_file("^#!/bin/csh", "#!{0}".format(csh), join_path(d, f))
filter_file("^#!/bin/tcsh", "#!{0}".format(tcsh), join_path(d, f))
@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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