############################################################################## # 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/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 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.""" homepage = "https://github.com/lanl/qmd-progress" url = "https://github.com/lanl/qmd-progress" 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') variant('graphlib', default=False, description='Build with Metis Suppport') variant('mpi', default=True, description='Build with MPI Support') variant('shared', default=True, description='Build shared libs') depends_on('bml') depends_on('mpi', when='+mpi') depends_on('metis', when='+graphlib') def cmake_args(self): spec = self.spec args = ['-DCMAKE_Fortran_FLAGS=-ffree-line-length-none'] if '+shared' in spec: args.append('-DBUILD_SHARED_LIBS=ON') else: args.append('-DBUILD_SHARED_LIBS=OFF') 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') return args