92 lines
3.4 KiB
Python
92 lines
3.4 KiB
Python
# Copyright 2013-2022 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 Comd(MakefilePackage):
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"""CoMD is a reference implementation of classical molecular dynamics
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algorithms and workloads as used in materials science. It is created and
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maintained by The Exascale Co-Design Center for Materials in Extreme
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Environments (ExMatEx). The code is intended to serve as a vehicle for
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co-design by allowing others to extend and/or reimplement it as needed to
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test performance of new architectures, programming models, etc. New
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versions of CoMD will be released to incorporate the lessons learned from
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the co-design process."""
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tags = ["proxy-app"]
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homepage = "http://www.exmatex.org/comd.html"
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url = "https://github.com/ECP-copa/CoMD/archive/v1.1.tar.gz"
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git = "https://github.com/ECP-copa/CoMD.git"
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version("develop", branch="master")
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version("1.1", sha256="4e85f86f043681a1ef72940fc24a4c71356a36afa45446f7cfe776abad6aa252")
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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("precision", default=True, description="Toggle Precesion Options")
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variant("graphs", default=False, description="Enable graph visuals")
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depends_on("mpi", when="+mpi")
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depends_on("graphviz", when="+graphs")
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conflicts("+openmp", when="+mpi")
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def edit(self, spec, prefix):
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with working_dir("src-mpi") or working_dir("src-openmp"):
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copy("Makefile.vanilla", "Makefile")
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@property
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def build_targets(self):
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targets = []
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cflags = " -std=c99 "
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optflags = " -g -O5 "
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clib = " -lm "
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comd_variant = "CoMD"
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cc = spack_cc
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if "+openmp" in self.spec:
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targets.append("--directory=src-openmp")
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comd_variant += "-openmp"
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cflags += " -fopenmp "
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if "+mpi" in self.spec:
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comd_variant += "-mpi"
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targets.append("CC = {0}".format(self.spec["mpi"].mpicc))
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else:
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targets.append("CC = {0}".format("spack_cc"))
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else:
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targets.append("--directory=src-mpi")
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if "~mpi" in self.spec:
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comd_variant += "-serial"
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targets.append("CC = {0}".format(cc))
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else:
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comd_variant += "-mpi"
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targets.append("CC = {0}".format(self.spec["mpi"].mpicc))
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if "+mpi" in self.spec:
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cflags += "-DDO_MPI"
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targets.append("INCLUDES = {0}".format(self.spec["mpi"].prefix.include))
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if "+precision" in self.spec:
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cflags += " -DDOUBLE "
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else:
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cflags += " -DSINGLE "
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targets.append("CoMD_VARIANT = {0}".format(comd_variant))
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targets.append("CFLAGS = {0}".format(cflags))
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targets.append("OPTFLAGS = {0}".format(optflags))
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targets.append("C_LIB = {0}".format(clib))
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return targets
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def install(self, spec, prefix):
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install_tree("bin", prefix.bin)
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install_tree("examples", prefix.examples)
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install_tree("pots", prefix.pots)
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mkdirp(prefix.doc)
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install("README.md", prefix.doc)
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install("LICENSE.md", prefix.doc)
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