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| -rw-r--r-- | var/spack/repos/builtin/packages/qmd-progress/package.py | 62 |
1 files changed, 62 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/qmd-progress/package.py b/var/spack/repos/builtin/packages/qmd-progress/package.py new file mode 100644 index 0000000000..09bb45e1a9 --- /dev/null +++ b/var/spack/repos/builtin/packages/qmd-progress/package.py @@ -0,0 +1,62 @@ +############################################################################## +# 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 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') + + 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 '+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 |