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