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| -rw-r--r-- | var/spack/repos/builtin/packages/autodock-gpu/package.py | 41 |
1 files changed, 41 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/autodock-gpu/package.py b/var/spack/repos/builtin/packages/autodock-gpu/package.py new file mode 100644 index 0000000000..9766e45e07 --- /dev/null +++ b/var/spack/repos/builtin/packages/autodock-gpu/package.py @@ -0,0 +1,41 @@ +# Copyright 2013-2020 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 * + + +class AutodockGpu(MakefilePackage): + """AutoDock-GPU: AutoDock for GPUs and other accelerators. + OpenCL and Cuda accelerated version of AutoDock 4.2.6. It + leverages its embarrasingly parallelizable LGA by processing + ligand-receptor poses in parallel over multiple compute units. + """ + + homepage = "https://ccsb.scripps.edu/autodock" + git = "https://github.com/ccsb-scripps/AutoDock-GPU.git" + + maintainers = ['RemiLacroix-IDRIS'] + + version('develop', branch='develop') + + variant('device', default='cuda', description='Acceletor runtime', + values=('cuda', 'oclgpu'), multi=False) + variant('overlap', default=False, description='Overlap CPU and GPU operations') + + depends_on('cuda') + + @property + def build_targets(self): + spec = self.spec + return [ + 'DEVICE={0}'.format(spec.variants['device'].value.upper()), + 'GPU_INCLUDE_PATH={0}'.format(spec['cuda'].prefix.include), + 'GPU_LIBRARY_PATH={0}'.format(spec['cuda'].libs.directories[0]), + 'OVERLAP={0}'.format('ON' if '+overlap' in spec else 'OFF'), + ] + + def install(self, spec, prefix): + ignore_gitkeep = lambda p: p.endswith('.gitkeep') + install_tree('bin', prefix.bin, ignore=ignore_gitkeep) |