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| -rw-r--r-- | var/spack/repos/builtin/packages/exasp2/package.py | 94 |
1 files changed, 94 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/exasp2/package.py b/var/spack/repos/builtin/packages/exasp2/package.py new file mode 100644 index 0000000000..cae46bb055 --- /dev/null +++ b/var/spack/repos/builtin/packages/exasp2/package.py @@ -0,0 +1,94 @@ +############################################################################## +# 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) |