88 lines
3.5 KiB
Python
88 lines
3.5 KiB
Python
##############################################################################
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# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore 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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#
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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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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import datetime as dt
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class Lammps(CMakePackage):
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"""LAMMPS stands for Large-scale Atomic/Molecular Massively
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Parallel Simulator."""
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homepage = "http://lammps.sandia.gov/"
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url = "https://github.com/lammps/lammps/archive/stable_01Sep2017.tar.gz"
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version('20170901', 'c498680052f80c6ddb880052ad369af0')
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def url_for_version(self, version):
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vdate = dt.datetime.strptime(str(version), "%Y%m%d")
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return "https://github.com/lammps/lammps/archive/patch_{0}.tar.gz".format(
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vdate.strftime("%d%b%Y").lstrip('0'))
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supported_packages = ['voronoi', 'rigid', 'user-nc-dump', 'kspace',
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'user-atc', 'meam', 'manybody']
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for pkg in supported_packages:
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variant(pkg, default=False,
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description='Activate the {0} package'.format(pkg))
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variant('lib', default=True,
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description='Build the liblammps in addition to the executable')
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variant('mpi', default=True,
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description='Build with mpi')
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depends_on('mpi', when='+mpi')
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depends_on('fftw', when='+ksapce')
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depends_on('voropp', when='+voronoi')
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depends_on('netcdf+mpi', when='+user-nc-dump')
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depends_on('blas', when='+user-atc')
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depends_on('lapack', when='+user-atc')
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patch("lib.patch", when="@20170901")
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root_cmakelists_dir = 'cmake'
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def cmake_args(self):
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spec = self.spec
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return [
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'-DBUILD_SHARED_LIBS={0}'.format(
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'ON' if '+lib' in spec else 'OFF'),
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'-DENABLE_MPI={0}'.format(
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'ON' if '+mpi' in spec else 'OFF'),
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'-DENABLE_RIGID={0}'.format(
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'ON' if '+rigid' in spec else 'OFF'),
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'-DENABLE_MEAM={0}'.format(
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'ON' if '+meam' in spec else 'OFF'),
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'-DENABLE_KSAPCE={0}'.format(
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'ON' if '+kspace' in spec else 'OFF'),
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'-DFFT=FFTW3', # doesn't do harm withiout KSPACE
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'-DENABLE_MANYBODY={0}'.format(
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'ON' if '+manybody' in spec else 'OFF'),
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'-DENABLE_USER-NETCDF={0}'.format(
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'ON' if '+user-nc-dump' in spec else 'OFF'),
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'-DENABLE_VORONOI={0}'.format(
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'ON' if '+voronoi' in spec else 'OFF'),
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'-DENABLE_USER-ATC={0}'.format(
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'ON' if '+user-atc' in spec else 'OFF'),
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]
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