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# Copyright 2013-2023 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.package 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")
license("LGPL-2.1-or-later")
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)
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