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# Copyright 2013-2024 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 Examinimd(MakefilePackage):
"""ExaMiniMD is a proxy application and research vehicle for particle codes,
in particular Molecular Dynamics (MD). Compared to previous MD proxy apps
(MiniMD, COMD), its design is significantly more modular in order to allow
independent investigation of different aspects. To achieve that the main
components such as force calculation, communication, neighbor list
construction and binning are derived classes whose main functionality is
accessed via virtual functions. This allows a developer to write a new
derived class and drop it into the code without touching much of the
rest of the application."""
tags = ["proxy-app", "ecp-proxy-app"]
homepage = "https://github.com/ECP-copa/ExaMiniMD"
url = "https://github.com/ECP-copa/ExaMiniMD/archive/1.0.zip"
git = "https://github.com/ECP-copa/ExaMiniMD.git"
version("develop", branch="master")
version("1.0", sha256="d5f884ecc3a5f9723cc57a4c188da926b392605650606c1c8c34f2d1953f2534")
variant("mpi", default=True, description="Build with MPI support")
variant("openmp", default=False, description="Build with OpenMP support")
variant("pthreads", default=False, description="Build with POSIX Threads support")
# TODO: Set up cuda variant when test machine available
conflicts("+openmp", when="+pthreads")
depends_on("kokkos-legacy")
depends_on("mpi", when="+mpi")
@property
def build_targets(self):
targets = []
# Append Kokkos
targets.append("KOKKOS_PATH={0}".format(self.spec["kokkos-legacy"].prefix))
# Set kokkos device
if "openmp" in self.spec:
targets.append("KOKKOS_DEVICES=OpenMP")
elif "pthreads" in self.spec:
targets.append("KOKKOS_DEVICES=Pthread")
else:
targets.append("KOKKOS_DEVICES=Serial")
# Set MPI as needed
if "+mpi" in self.spec:
targets.append("MPI=1")
targets.append("CXX = {0}".format(self.spec["mpi"].mpicxx))
else:
targets.append("MPI=0")
targets.append("CXX = {0}".format(spack_cxx))
return targets
def install(self, spec, prefix):
mkdirp(prefix.bin)
install("src/ExaMiniMD", prefix.bin)
install_tree("input", prefix.input)
mkdirp(prefix.docs)
install("README.md", prefix.docs)
install("LICENSE", prefix.docs)
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