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# Copyright 2013-2023 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 glob
import os
import llnl.util.tty as tty
from spack.package import *
class GaussianSrc(Package):
"""Gaussian is a computer program for computational chemistry.
This Spack package builds Gaussian from source.
Needs post-install steps to make it run!
See package installation log for details."""
homepage = "http://www.gaussian.com/"
manual_download = True
maintainers("dev-zero")
version("16-C.01", sha256="c9eb73a9df5ca8705fcf2d7ce2d5f9aceb05ae663689f54c0a581c9d4d44fffb")
depends_on("tcsh", type="build")
# All compilers except for pgi are in conflict:
requires("%pgi", msg="Gaussian can only be built with the PGI compiler")
patch("16-C.01-replace-deprecated-pgf77-with-pgfortran.patch", when="@16-C.01")
patch("16-C.01-fix-building-c-code-with-pgcc.patch", when="@16-C.01")
patch("16-C.01-fix-shebangs.patch", when="@16-C.01")
@property
def g_name(self):
return "g{0}".format(self.version.up_to(1))
@property
def g_root(self):
return self.prefix.join(self.g_name)
def url_for_version(self, version):
return "file://{0}/g{1}.tgz".format(os.getcwd(), version)
def install(self, spec, prefix):
# Spacks strips the single dir inside the tarball, but Gaussian
# needs it -> move them back
files = os.listdir()
mkdirp(self.g_name)
for f in files:
os.rename(f, join_path(self.g_name, f))
opts = ["all"]
# if spec.satisfies('+cuda'):
# opts += [spec.variants['cuda_family'].value]
with working_dir(self.g_name):
# can only build with tcsh
tcsh = which("tcsh")
tcsh(
"-c",
"source ${0}root/{0}/bsd/{0}.login ;"
"./bsd/bld{0} {1}".format(self.g_name, " ".join(opts)),
)
install_tree("./bsd", self.g_root.bsd)
install_tree("./basis", self.g_root.basis)
install_tree("./doc", self.g_root.doc)
for exe in glob.glob("*.exe"):
install(exe, self.g_root)
exes = [
self.g_name,
"gauopt",
"gauoptl",
"ghelp",
"newzmat",
"testrt",
"cubegen",
"cubman",
"c8616",
"ham506",
"rwfdump",
"freqchk",
"freqmem",
"formchk",
"demofc",
"chkchk",
"solname",
"gautraj",
"copychk",
"pluck",
"rdmat",
"wrmat",
"unfchk",
"gdrgen",
"trajgen",
"mm",
"grate",
]
for exe in exes:
install(exe, self.g_root)
@run_after("install")
def caveats(self):
perm_script = "spack_perms_fix.sh"
perm_script_path = join_path(self.spec.prefix, perm_script)
with open(perm_script_path, "w") as f:
env = spack.tengine.make_environment(dirs=self.package_dir)
t = env.get_template(perm_script + ".j2")
f.write(t.render({"prefix": self.g_root}))
chmod = which("chmod")
chmod("0555", perm_script_path)
tty.warn(
"""
For a working Gaussian installation, all executable files can only be accessible by
the owner and the group but not the world.
We've installed a script that will make the necessary changes;
read through it and then execute it:
{0}
If you have to give others access, please customize the group membership of the package
files as documented here:
https://spack.readthedocs.io/en/latest/build_settings.html#package-permissions""".format(
perm_script_path
)
)
def setup_build_environment(self, env):
env.set("{0}root".format(self.g_name), self.stage.source_path)
def setup_run_environment(self, env):
# defaults taken from G16's g16.profile
env.set("GAUSS_LFLAGS2", "--LindaOptions -s 10000000")
env.set("_DSM_BARRIER", "SHM")
env.set("PGI_TERM", "trace,abort")
env.set("{0}root".format(self.g_name), self.prefix)
env.prepend_path("GAUSS_EXEDIR", self.g_root)
env.prepend_path("GAUSS_EXEDIR", self.g_root.bsd)
env.prepend_path("PATH", self.g_root)
env.prepend_path("PATH", self.g_root.bsd)
env.set("GAUSS_LEXEDIR", self.g_root.join("linda-exe"))
env.set("GAUSS_ARCHDIR", self.g_root.arch)
env.set("GAUSS_BSDDIR", self.g_root.bsd)
env.set("G{0}BASIS".format(self.version.up_to(1)), self.g_root.basis)
env.prepend_path("LD_LIBRARY_PATH", self.g_root)
env.prepend_path("LD_LIBRARY_PATH", self.g_root.bsd)
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