68 lines
2.6 KiB
Python
68 lines
2.6 KiB
Python
# Copyright 2013-2023 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 Examinimd(MakefilePackage):
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"""ExaMiniMD is a proxy application and research vehicle for particle codes,
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in particular Molecular Dynamics (MD). Compared to previous MD proxy apps
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(MiniMD, COMD), its design is significantly more modular in order to allow
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independent investigation of different aspects. To achieve that the main
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components such as force calculation, communication, neighbor list
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construction and binning are derived classes whose main functionality is
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accessed via virtual functions. This allows a developer to write a new
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derived class and drop it into the code without touching much of the
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rest of the application."""
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tags = ["proxy-app", "ecp-proxy-app"]
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homepage = "https://github.com/ECP-copa/ExaMiniMD"
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url = "https://github.com/ECP-copa/ExaMiniMD/archive/1.0.zip"
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git = "https://github.com/ECP-copa/ExaMiniMD.git"
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version("develop", branch="master")
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version("1.0", sha256="d5f884ecc3a5f9723cc57a4c188da926b392605650606c1c8c34f2d1953f2534")
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variant("mpi", default=True, description="Build with MPI support")
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variant("openmp", default=False, description="Build with OpenMP support")
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variant("pthreads", default=False, description="Build with POSIX Threads support")
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# TODO: Set up cuda variant when test machine available
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conflicts("+openmp", when="+pthreads")
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depends_on("kokkos-legacy")
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depends_on("mpi", when="+mpi")
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@property
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def build_targets(self):
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targets = []
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# Append Kokkos
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targets.append("KOKKOS_PATH={0}".format(self.spec["kokkos-legacy"].prefix))
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# Set kokkos device
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if "openmp" in self.spec:
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targets.append("KOKKOS_DEVICES=OpenMP")
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elif "pthreads" in self.spec:
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targets.append("KOKKOS_DEVICES=Pthread")
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else:
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targets.append("KOKKOS_DEVICES=Serial")
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# Set MPI as needed
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if "+mpi" in self.spec:
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targets.append("MPI=1")
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targets.append("CXX = {0}".format(self.spec["mpi"].mpicxx))
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else:
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targets.append("MPI=0")
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targets.append("CXX = {0}".format(spack_cxx))
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return targets
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def install(self, spec, prefix):
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mkdirp(prefix.bin)
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install("src/ExaMiniMD", prefix.bin)
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install_tree("input", prefix.input)
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mkdirp(prefix.docs)
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install("README.md", prefix.docs)
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install("LICENSE", prefix.docs)
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