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##############################################################################
# Copyright (c) 2017, 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/llnl/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 Exasp2(MakefilePackage):
"""ExaSP2 is a reference implementation of typical linear algebra algorithms
and workloads for a quantum molecular dynamics (QMD) electronic structure
code. The algorithm is based on a recursive second-order Fermi-Operator
expansion method (SP2) and is tailored for density functional based
tight-binding calculations of material systems. The SP2 algorithm variants
are part of the Los Alamos Transferable Tight-binding for Energetics
(LATTE) code, based on a matrix expansion of the Fermi operator in a
recursive series of generalized matrix-matrix multiplications. It is
created and maintained by Co-Design Center for Particle Applications
(CoPA). The code is intended to serve as a vehicle for co-design by
allowing others to extend and/or reimplement as needed to test performance
of new architectures, programming models, etc."""
tags = ['proxy-app']
homepage = "https://github.com/ECP-copa/ExaSP2"
version('develop', git='https://github.com/ECP-copa/ExaSP2',
branch='master')
variant('mpi', default=True, description='Build With MPI Support')
depends_on('bml')
depends_on('blas')
depends_on('lapack')
depends_on('mpi', when='+mpi')
depends_on('bml@1.2.3:+mpi', when='+mpi')
build_directory = 'src'
@property
def build_targets(self):
targets = []
spec = self.spec
if '+mpi' in spec:
targets.append('PARALLEL=MPI')
targets.append('MPICC={0}'.format(spec['mpi'].mpicc))
targets.append('MPI_LIB=-L' + spec['mpi'].prefix.lib + ' -lmpi')
targets.append('MPI_INCLUDE=-I' + spec['mpi'].prefix.include)
else:
targets.append('PARALLEL=NONE')
# NOTE: no blas except for mkl has been properly tested. OpenBlas was
# briefly but not rigoruously tested. Using generic blas approach to
# meet Spack requirements
targets.append('BLAS=GENERIC_SPACKBLAS')
math_libs = str(spec['lapack'].libs)
math_libs += ' ' + str(spec['lapack'].libs)
targets.append('SPACKBLASLIBFLAGS=' + math_libs)
math_includes = spec['lapack'].prefix.include
math_includes += " -I" + spec['blas'].prefix.include
targets.append('SPACKBLASINCLUDES=' + math_includes)
# And BML
bmlLibDirs = spec['bml'].libs.directories[0]
targets.append('BML_PATH=' + bmlLibDirs)
targets.append('--file=Makefile.vanilla')
return targets
def install(self, spec, prefix):
mkdir(prefix.bin)
mkdir(prefix.doc)
if '+mpi' in self.spec:
install('bin/ExaSP2-parallel', prefix.bin)
else:
install('bin/ExaSP2-serial', prefix.bin)
install('LICENSE.md', prefix.doc)
install('README.md', prefix.doc)
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