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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var/spack/repos/builtin/packages/qmd-progress/package.py
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var/spack/repos/builtin/packages/qmd-progress/package.py
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##############################################################################
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# Copyright (c) 2017, Los Alamos National Security, LLC
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# Produced at the Los Alamos National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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class QmdProgress(CMakePackage):
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"""PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic
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Structure Solver.
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This library is focused on the development of general solvers that are
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commonly used in quantum chemistry packages."""
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homepage = "https://github.com/lanl/qmd-progress"
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url = "https://github.com/lanl/qmd-progress"
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version('develop', git='https://github.com/lanl/qmd-progress', branch='master')
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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')
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variant('mpi', default=True, description='Build with MPI Support')
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depends_on('bml')
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depends_on('mpi', when='+mpi')
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depends_on('metis', when='+graphlib')
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def cmake_args(self):
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spec = self.spec
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args = ['-DCMAKE_Fortran_FLAGS=-ffree-line-length-none']
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if '+mpi' in spec:
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args.append('-DPROGRESS_MPI=yes')
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args.append('-DCMAKE_C_COMPILER=%s' % spec['mpi'].mpicc)
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args.append('-DCMAKE_CXX_COMPILER=%s' % spec['mpi'].mpicxx)
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args.append('-DCMAKE_Fortran_COMPILER=%s' % spec['mpi'].mpifc)
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else:
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args.append('-DPROGRESS_MPI=no')
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if '+graphlib' in spec:
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args.append('-DPROGRESS_GRAPHLIB=yes')
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else:
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args.append('-DPROGRESS_GRAPHLIB=no')
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return args
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