56 lines
1.8 KiB
Python
56 lines
1.8 KiB
Python
# Copyright 2013-2024 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.package import *
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class AutodockGpu(MakefilePackage, CudaPackage):
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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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license("LGPL-2.1-or-later")
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version("develop", branch="develop")
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depends_on("cxx", type="build") # generated
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variant(
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"device",
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default="cuda",
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description="Acceletor runtime",
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values=("cuda", "oclgpu"),
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multi=False,
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)
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variant("overlap", default=False, description="Overlap CPU and GPU operations")
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variant("cuda", default=True, description="Build with CUDA")
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depends_on("cuda")
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conflicts("~cuda") # the cuda variant is mandatory
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conflicts("+cuda", when="cuda_arch=none")
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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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"TARGETS={0}".format(" ".join(spec.variants["cuda_arch"].value)),
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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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