392929ba77
* lammps : adding new varients and dependencies therein * Update package.py * removing trailing whitespaces
113 lines
4.5 KiB
Python
113 lines
4.5 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/spack/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. This package uses patch releases, not
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stable release.
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See https://github.com/spack/spack/pull/5342 for a detailed
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discussion.
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"""
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homepage = "http://lammps.sandia.gov/"
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url = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz"
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version('20170922', '4306071f919ec7e759bda195c26cfd9a')
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version('20170901', '767e7f07289663f033474dfe974974e7')
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version('develop', git='https://github.com/lammps/lammps', branch='master')
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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 = ['asphere', 'body', 'class2', 'colloid', 'compress',
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'coreshell', 'dipole', 'granular', 'kspace', 'latte',
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'manybody', 'mc', 'meam', 'misc', 'molecule',
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'mpiio', 'peri', 'poems', 'python', 'qeq', 'reax',
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'replica', 'rigid', 'shock', 'snap', 'srd',
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'user-atc', 'user-h5md', 'user-lb', 'user-misc',
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'user-netcdf', 'user-omp', 'voronoi']
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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('mpi', when='+mpiio')
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depends_on('fftw', when='+kspace')
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depends_on('voropp', when='+voronoi')
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depends_on('netcdf+mpi', when='+user-netcdf')
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depends_on('blas', when='+user-atc')
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depends_on('lapack', when='+user-atc')
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depends_on('latte', when='+latte')
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depends_on('blas', when='+latte')
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depends_on('lapack', when='+latte')
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depends_on('python', when='+python')
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depends_on('mpi', when='+user-lb')
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depends_on('mpi', when='+user-h5md')
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depends_on('hdf5', when='+user-h5md')
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conflicts('+body', when='+poems')
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conflicts('+latte', when='@:20170921')
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conflicts('+python', when='~lib')
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conflicts('+qeq', when='~manybody')
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conflicts('+user-atc', when='~manybody')
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conflicts('+user-misc', when='~manybody')
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conflicts('+user-phonon', when='~kspace')
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conflicts('+user-misc', when='~manybody')
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patch("lib.patch", when="@20170901")
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patch("660.patch", when="@20170922")
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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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args = [
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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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]
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for pkg in self.supported_packages:
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opt = '-DENABLE_{0}'.format(pkg.upper())
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if '+{0}'.format(pkg) in spec:
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args.append('{0}=ON'.format(opt))
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else:
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args.append('{0}=OFF'.format(opt))
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if '+kspace' in spec:
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args.append('-DFFT=FFTW3')
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return args
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