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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
import llnl.util.tty as tty
from spack.package import *
class GaussianView(Package):
"""GaussView 6 is the latest iteration of a graphical interface used with
Gaussian. It aids in the creation of Gaussian input files, enables the
user to run Gaussian calculations from a graphical interface without the
need for using a command line instruction, and helps in the interpretation
of Gaussian output.
Needs post-install steps to make it run!
See package installation logs for details."""
homepage = "https://gaussian.com/gaussview6/"
manual_download = True
maintainers("antoniokaust", "dev-zero")
version(
"6.1.6",
sha256="c9824fd0372c27425b53de350f3a83b27de75ca694219b3ef18cd7d92937db6c",
extension="tbz",
)
version(
"6.0.16",
sha256="5dd6a8df8c81763e43a308b3a18d2d3b825d3597e9628dcf43e563d1867b9638",
extension="tbz",
)
variant(
"gaussian-src",
default=False,
description="Use gaussian-src instead of gaussian (prebuilt binary)",
)
depends_on("gaussian@16-B.01", type="run", when="@:6.0")
# TODO: add the checksum for gaussian@16-C.01 before uncommenting
# depends_on('gaussian@16-C.01', type='run', when='~gaussian-src@6.1:')
depends_on("gaussian-src@16-C.01", type="run", when="+gaussian-src@6.1:")
conflicts("+gaussian-src", when="@:6.0")
depends_on("libx11", type=("run", "link"))
depends_on("libxext", type=("run", "link"))
depends_on("gl@3:", type=("run", "link"))
depends_on("glu@1.3", type=("run", "link"))
depends_on("libxrender", type=("run", "link"))
depends_on("libsm", type=("run", "link"))
depends_on("libice", type=("run", "link"))
depends_on("patchelf", type="build")
def url_for_version(self, version):
return "file://{0}/gv{1}-linux-x86_64.tbz".format(os.getcwd(), version.up_to(2).joined)
def install(self, spec, prefix):
install_tree(".", prefix)
# make sure the executable finds and uses the Spack-provided
# libraries, otherwise the executable may or may not run depending
# on what is installed on the host
# the $ORIGIN prefix is required for the executable to find its
# own bundled shared libraries
patchelf = which("patchelf")
rpath = "$ORIGIN:$ORIGIN/lib" + ":".join(
self.spec[dep].libs.directories[0]
for dep in ["libx11", "libxext", "libxrender", "libice", "libsm", "gl", "glu"]
)
patchelf("--set-rpath", rpath, join_path(self.prefix, "gview.exe"))
@run_after("install")
def caveats(self):
perm_script = "spack_perms_fix.sh"
perm_script_path = join_path(self.spec.prefix.bin, 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.spec.prefix}))
chmod = which("chmod")
chmod("0555", perm_script_path)
tty.warn(
"""
For a working GaussianView 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
)
)
@when("@:6.0")
def setup_run_environment(self, env):
env.set("GV_DIR", self.prefix)
env.set("GV_LIB_PATH", self.prefix.lib)
env.set("ALLOWINDIRECT", "1")
env.prepend_path("PATH", self.prefix)
env.prepend_path("GV_LIB_PATH", self.prefix.lib.MesaGL)
env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib.MesaGL)
env.prepend_path("QT_PLUGIN_PATH", self.prefix.plugins)
@when("@6.1:")
def setup_run_environment(self, env):
env.set("GV_DIR", self.prefix)
# the wrappers in gv/exec setup everything just nicely
env.prepend_path("PATH", join_path(self.prefix, "exec"))
|
