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.
62 lines
2.0 KiB
Python
62 lines
2.0 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 os
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from spack import *
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class Dock(Package):
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"""DOCK is a molecular docking program used in drug discovery.
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This program, given a protein binding site and a small molecule, tries
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to predict the correct binding mode of the small molecule in the binding
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site, and the associated binding energy."""
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homepage = "http://dock.compbio.ucsf.edu/DOCK_6/index.htm"
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url = "file://{0}/dock.6.9_source.tar.gz".format(os.getcwd())
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manual_download = True
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version('6.9', sha256='c2caef9b4bb47bb0cb437f6dc21f4c605fd3d0d9cc817fa13748c050dc87a5a8')
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variant('mpi', default=True, description='Enable mpi')
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depends_on('bison', type='build')
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depends_on('mpi', when='+mpi')
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def setup_build_environment(self, env):
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if '+mpi' in self.spec:
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env.set('MPICH_HOME', self.spec['mpi'].prefix)
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def install(self, spec, prefix):
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compiler_targets = {
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'gcc': 'gnu',
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'intel': 'intel',
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'pgi': 'pgi',
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'sgi': 'sgi',
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}
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if self.compiler.name not in compiler_targets:
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template = 'Unsupported compiler {0}! Supported compilers: {1}'
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err = template.format(self.compiler.name,
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', '.join(list(compiler_targets.keys())))
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raise InstallError(err)
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if self.compiler.name == 'pgi' and '+mpi' in spec:
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raise InstallError('Parallel output is not supported with pgi.')
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with working_dir('install'):
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sh_args = ['./configure', compiler_targets[self.compiler.name]]
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if '+mpi' in spec:
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sh_args.append('parallel')
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which('sh')(*sh_args)
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which('make')('YACC=bison -o y.tab.c')
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mkdirp(prefix.bin)
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install_tree('bin', prefix.bin)
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