4118a01774
* Create VMD recipe This is a new recipe to install VMD on Spack-managed hosts. * Fix lint errors. * Use plain Package As per peer-review: - Use Package to build - Use configure to create a Makefile - Use install to copy files to prefix directory * Move VMD package to correct path, duh... * Restructure description so first short paragraph can be used by module files. * Add an empty line as suggested by peer-review. That's how you separate paragraphs. * Remove extra spaces. * Use setup_build_environment since that's where you're supposed to export OS variblaes. Thanks to peer-review for spotting this. * Create VMD recipe This is a new recipe to install VMD on Spack-managed hosts. * Fix lint errors. * Use plain Package As per peer-review: - Use Package to build - Use configure to create a Makefile - Use install to copy files to prefix directory * Move VMD package to correct path, duh... * Add Cubist (#16069) * Add Cubist * enhance recipe * Not using OS module anymore * remove white space * Fix build shell * make Flake8 happy * use bash shell for build * Convert it To MakefilePackage as per peer-review * dbcsr: expose all options, check openblas feats (#16034) * dbcsr: expose all options, check openblas feats * dbcsr: use Ninja to build, ensure serialized tests * dbcsr: add myself as maintainer * MPark.Variant: GCC 7.3.1 Conflict (#16081) * MPark.Variant: GCC 7.3.1 Conflict Due to an ICE in this specific patch-release of GCC, compile errors in downstream packages should be avoided with a clean conflict. * Fix superfluous spaces Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com> * Fix typo Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Move VMD package to correct path, duh... * Add an empty line as suggested by peer-review. That's how you separate paragraphs. * New matlab versions (#16086) * Add new version 1.1.1 (#16087) * New package bonniepp added (#16091) * openbabel: fix compilation errors (#16090) - Disable maeparser as it is broken with CMake - Added missing dependencies * singularity: updated maintainer list (#16093) * New version xrootd-4.11.3 (#16092) * I added Gaussian 16. I also execute bsd/install to fix scripts instead of filtering them. * revert VMD so only Gaussian is in my PR. * revert VMD so only Gaussian is in my PR. * revert VMD so only Gaussian is in my PR. * I added myself as a package maintainer. Co-authored-by: asmaahassan90 <31959389+asmaahassan90@users.noreply.github.com> Co-authored-by: Tiziano Müller <tiziano.mueller@chem.uzh.ch> Co-authored-by: Axel Huebl <axel.huebl@plasma.ninja> Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> Co-authored-by: Harmen Stoppels <harmenstoppels@gmail.com> Co-authored-by: Amjad Kotobi <amjadkotbi@gmail.com> Co-authored-by: athanasio <athanasio@users.noreply.github.com> Co-authored-by: Carlos Arango Gutierrez <arangogutierrez@gmail.com>
60 lines
1.9 KiB
Python
60 lines
1.9 KiB
Python
# Copyright 2013-2020 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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from spack import *
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import os
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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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@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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