99 lines
3.7 KiB
Python
99 lines
3.7 KiB
Python
##############################################################################
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# Copyright (c) 2013-2016, 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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# Please also see the LICENSE file 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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import os
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class HoomdBlue(Package):
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"""HOOMD-blue is a general-purpose particle simulation toolkit. It scales
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from a single CPU core to thousands of GPUs.
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You define particle initial conditions and interactions in a high-level
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python script. Then tell HOOMD-blue how you want to execute the job and it
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takes care of the rest. Python job scripts give you unlimited flexibility
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to create custom initialization routines, control simulation parameters,
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and perform in situ analysis."""
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homepage = "https://codeblue.umich.edu/hoomd-blue/index.html"
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url = "https://bitbucket.org/glotzer/hoomd-blue/get/v1.3.3.tar.bz2"
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version('1.3.3', '1469ef4531dc14b579c0acddbfe6a273')
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variant('mpi', default=True, description='Compile with MPI enabled')
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variant('cuda', default=True, description='Compile with CUDA Toolkit')
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variant('doc', default=True, description='Generate documentation')
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extends('python')
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depends_on('py-numpy', type=nolink)
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depends_on('boost+python')
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depends_on('cmake', type='build')
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depends_on('mpi', when='+mpi')
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depends_on('cuda', when='+cuda')
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depends_on('doxygen', when='+doc', type='build')
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def install(self, spec, prefix):
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cmake_args = [
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'-DPYTHON_EXECUTABLE=%s/python' % spec['python'].prefix.bin,
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'-DBOOST_ROOT=%s' % spec['boost'].prefix
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]
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# MPI support
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if '+mpi' in spec:
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os.environ['MPI_HOME'] = spec['mpi'].prefix
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cmake_args.append('-DENABLE_MPI=ON')
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else:
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cmake_args.append('-DENABLE_MPI=OFF')
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# CUDA support
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if '+cuda' in spec:
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cmake_args.append('-DENABLE_CUDA=ON')
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else:
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cmake_args.append('-DENABLE_CUDA=OFF')
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# CUDA-aware MPI library support
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# if '+cuda' in spec and '+mpi' in spec:
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# cmake_args.append('-DENABLE_MPI_CUDA=ON')
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# else:
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# cmake_args.append('-DENABLE_MPI_CUDA=OFF')
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# There may be a bug in the MPI-CUDA code. See:
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# https://groups.google.com/forum/#!msg/hoomd-users/2griTESmc5I/E69s_M5fDwAJ
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# This prevented "make test" from passing for me.
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cmake_args.append('-DENABLE_MPI_CUDA=OFF')
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# Documentation
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if '+doc' in spec:
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cmake_args.append('-DENABLE_DOXYGEN=ON')
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else:
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cmake_args.append('-DENABLE_DOXYGEN=OFF')
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cmake_args.extend(std_cmake_args)
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cmake('.', *cmake_args)
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make()
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make("test")
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make("install")
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