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# Copyright 2013-2021 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 llnl.util.tty as tty
import os
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',
'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='@:6.0.99')
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='@:6.0.99')
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('@:6.0.99')
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'))
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