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Initial Spackage for qmd-progress library (#4924)
* Initial Spackage for qmd-progress library PROGRESS is a library is focused on the development of general solvers that are commonly used in quantum chemistry packages. * Removed LA-CC from description to fix formatting * Added Additional Formatting Requests Added requested formatting changes and also ensured that graphlib and mpi are disabled if not enabled
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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 * | ||
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class QmdProgress(CMakePackage): | ||
"""PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic | ||
Structure Solver. | ||
This library is focused on the development of general solvers that are | ||
commonly used in quantum chemistry packages.""" | ||
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homepage = "https://github.com/lanl/qmd-progress" | ||
url = "https://github.com/lanl/qmd-progress" | ||
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version('develop', git='https://github.com/lanl/qmd-progress', branch='master') | ||
version('1.0.0', git='https://github.com/lanl/qmd-progress', tag='v1.0.0') | ||
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variant('graphlib', default=False, description='Build with Metis Suppport') | ||
variant('mpi', default=True, description='Build with MPI Support') | ||
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depends_on('bml') | ||
depends_on('mpi', when='+mpi') | ||
depends_on('metis', when='+graphlib') | ||
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def cmake_args(self): | ||
spec = self.spec | ||
args = ['-DCMAKE_Fortran_FLAGS=-ffree-line-length-none'] | ||
if '+mpi' in spec: | ||
args.append('-DPROGRESS_MPI=yes') | ||
args.append('-DCMAKE_C_COMPILER=%s' % spec['mpi'].mpicc) | ||
args.append('-DCMAKE_CXX_COMPILER=%s' % spec['mpi'].mpicxx) | ||
args.append('-DCMAKE_Fortran_COMPILER=%s' % spec['mpi'].mpifc) | ||
else: | ||
args.append('-DPROGRESS_MPI=no') | ||
if '+graphlib' in spec: | ||
args.append('-DPROGRESS_GRAPHLIB=yes') | ||
else: | ||
args.append('-DPROGRESS_GRAPHLIB=no') | ||
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return args |