b006123331
The project currently only has a develop branch and no versioned releases so only provide a git-based "develop" version.
42 lines
1.5 KiB
Python
42 lines
1.5 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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class AutodockGpu(MakefilePackage):
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"""AutoDock-GPU: AutoDock for GPUs and other accelerators.
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OpenCL and Cuda accelerated version of AutoDock 4.2.6. It
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leverages its embarrasingly parallelizable LGA by processing
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ligand-receptor poses in parallel over multiple compute units.
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"""
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homepage = "https://ccsb.scripps.edu/autodock"
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git = "https://github.com/ccsb-scripps/AutoDock-GPU.git"
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maintainers = ['RemiLacroix-IDRIS']
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version('develop', branch='develop')
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variant('device', default='cuda', description='Acceletor runtime',
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values=('cuda', 'oclgpu'), multi=False)
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variant('overlap', default=False, description='Overlap CPU and GPU operations')
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depends_on('cuda')
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@property
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def build_targets(self):
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spec = self.spec
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return [
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'DEVICE={0}'.format(spec.variants['device'].value.upper()),
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'GPU_INCLUDE_PATH={0}'.format(spec['cuda'].prefix.include),
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'GPU_LIBRARY_PATH={0}'.format(spec['cuda'].libs.directories[0]),
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'OVERLAP={0}'.format('ON' if '+overlap' in spec else 'OFF'),
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]
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def install(self, spec, prefix):
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ignore_gitkeep = lambda p: p.endswith('.gitkeep')
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install_tree('bin', prefix.bin, ignore=ignore_gitkeep)
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