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##############################################################################
# Copyright (c) 2018, Los Alamos National Security, LLC
# Produced at the Los Alamos National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/spack/spack
# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack 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', '5db7679a4b9296c0cc3b2ff3a7e8f38f')
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')
depends_on('mpi', when='+mpi')
@property
def build_targets(self):
targets = []
# Append Kokkos
targets.append('KOKKOS_PATH={0}'.format(self.spec['kokkos'].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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