24c01d57cf
* fix remaining flake8 errors * imports: sort imports everywhere in Spack We enabled import order checking in #23947, but fixing things manually drives people crazy. This used `spack style --fix --all` from #24071 to automatically sort everything in Spack so PR submitters won't have to deal with it. This should go in after #24071, as it assumes we're using `isort`, not `flake8-import-order` to order things. `isort` seems to be more flexible and allows `llnl` mports to be in their own group before `spack` ones, so this seems like a good switch.
158 lines
5.1 KiB
Python
158 lines
5.1 KiB
Python
# Copyright 2013-2021 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 glob
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import os
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import llnl.util.tty as tty
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from spack import *
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class GaussianSrc(Package):
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"""Gaussian is a computer program for computational chemistry.
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This Spack package builds Gaussian from source.
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Needs post-install steps to make it run!
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See package installation log for details."""
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homepage = "http://www.gaussian.com/"
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manual_download = True
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maintainers = ['dev-zero']
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version('16-C.01', sha256='c9eb73a9df5ca8705fcf2d7ce2d5f9aceb05ae663689f54c0a581c9d4d44fffb')
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depends_on('tcsh', type='build')
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# All compilers except for pgi are in conflict:
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for __compiler in spack.compilers.supported_compilers():
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if __compiler != 'pgi':
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conflicts('%{0}'.format(__compiler),
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msg='Gaussian can only be built with the PGI compiler')
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patch('16-C.01-replace-deprecated-pgf77-with-pgfortran.patch', when='@16-C.01')
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patch('16-C.01-fix-building-c-code-with-pgcc.patch', when='@16-C.01')
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patch('16-C.01-fix-shebangs.patch', when='@16-C.01')
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@property
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def g_name(self):
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return 'g{0}'.format(self.version.up_to(1))
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@property
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def g_root(self):
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return self.prefix.join(self.g_name)
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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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# Spacks strips the single dir inside the tarball, but Gaussian
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# needs it -> move them back
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files = os.listdir()
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mkdirp(self.g_name)
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for f in files:
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os.rename(f, join_path(self.g_name, f))
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opts = ['all']
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# if spec.satisfies('+cuda'):
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# opts += [spec.variants['cuda_family'].value]
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with working_dir(self.g_name):
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# can only build with tcsh
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tcsh = which('tcsh')
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tcsh('-c', 'source ${0}root/{0}/bsd/{0}.login ;'
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'./bsd/bld{0} {1}'.format(self.g_name, ' '.join(opts)))
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install_tree('./bsd', self.g_root.bsd)
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install_tree('./basis', self.g_root.basis)
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install_tree('./doc', self.g_root.doc)
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for exe in glob.glob('*.exe'):
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install(exe, self.g_root)
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exes = [
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self.g_name,
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'gauopt',
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'gauoptl',
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'ghelp',
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'newzmat',
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'testrt',
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'cubegen',
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'cubman',
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'c8616',
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'ham506',
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'rwfdump',
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'freqchk',
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'freqmem',
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'formchk',
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'demofc',
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'chkchk',
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'solname',
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'gautraj',
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'copychk',
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'pluck',
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'rdmat',
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'wrmat',
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'unfchk',
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'gdrgen',
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'trajgen',
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'mm',
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'grate',
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]
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for exe in exes:
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install(exe, self.g_root)
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@run_after('install')
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def caveats(self):
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perm_script = 'spack_perms_fix.sh'
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perm_script_path = join_path(self.spec.prefix, perm_script)
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with open(perm_script_path, 'w') as f:
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env = spack.tengine.make_environment(dirs=self.package_dir)
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t = env.get_template(perm_script + '.j2')
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f.write(t.render({'prefix': self.g_root}))
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chmod = which('chmod')
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chmod('0555', perm_script_path)
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tty.warn("""
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For a working Gaussian installation, all executable files can only be accessible by
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the owner and the group but not the world.
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We've installed a script that will make the necessary changes;
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read through it and then execute it:
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{0}
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If you have to give others access, please customize the group membership of the package
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files as documented here:
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https://spack.readthedocs.io/en/latest/build_settings.html#package-permissions"""
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.format(perm_script_path))
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def setup_build_environment(self, env):
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env.set('{0}root'.format(self.g_name), self.stage.source_path)
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def setup_run_environment(self, env):
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# defaults taken from G16's g16.profile
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env.set('GAUSS_LFLAGS2', '--LindaOptions -s 10000000')
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env.set('_DSM_BARRIER', 'SHM')
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env.set('PGI_TERM', 'trace,abort')
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env.set('{0}root'.format(self.g_name), 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_root.bsd)
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env.prepend_path('PATH', self.g_root)
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env.prepend_path('PATH', self.g_root.bsd)
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env.set('GAUSS_LEXEDIR', self.g_root.join('linda-exe'))
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env.set('GAUSS_ARCHDIR', self.g_root.arch)
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env.set('GAUSS_BSDDIR', self.g_root.bsd)
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env.set('G{0}BASIS'.format(self.version.up_to(1)), 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_root.bsd)
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