101 lines
3.8 KiB
Python
101 lines
3.8 KiB
Python
# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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import os
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class HoomdBlue(CMakePackage):
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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 = "http://glotzerlab.engin.umich.edu/hoomd-blue/"
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git = "https://bitbucket.org/glotzer/hoomd-blue.git"
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version('develop', submodules=True)
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# Bitbucket has tarballs for each release, but they cannot be built.
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# The tarball doesn't come with the git submodules, nor does it come
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# with a .git directory, causing the build to fail. As a workaround,
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# clone a specific tag from Bitbucket instead of using the tarballs.
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# https://bitbucket.org/glotzer/hoomd-blue/issues/238
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version('2.2.2', tag='v2.2.2', submodules=True)
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version('2.1.6', tag='v2.1.6', submodules=True)
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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=False, description='Generate documentation')
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# HOOMD-blue requires C++11 support, which is only available in GCC 4.7+
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# https://bitbucket.org/glotzer/hoomd-blue/issues/238
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# https://gcc.gnu.org/projects/cxx-status.html
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conflicts('%gcc@:4.6')
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# HOOMD-blue 2.1.6 uses hexadecimal floats, which are not technically
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# part of the C++11 standard. GCC 6.0+ produces an error when this happens.
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# https://bitbucket.org/glotzer/hoomd-blue/issues/239
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# https://bugzilla.redhat.com/show_bug.cgi?id=1321986
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conflicts('%gcc@6.0:', when='@2.1.6')
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# HOOMD-blue GCC 7+ is not yet supported
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conflicts('%gcc@7.0:')
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extends('python')
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depends_on('python@2.7:')
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depends_on('py-numpy@1.7:', type=('build', 'run'))
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depends_on('cmake@2.8.0:3.9.6', type='build')
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depends_on('pkgconfig', type='build')
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depends_on('mpi', when='+mpi')
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depends_on('cuda@7.0:', when='+cuda')
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depends_on('doxygen@1.8.5:', when='+doc', type='build')
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def cmake_args(self):
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spec = self.spec
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install_dir = spec['python'].package.site_packages_dir
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install_path = os.path.join(spec.prefix, install_dir)
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cmake_args = [
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'-DPYTHON_EXECUTABLE={0}'.format(spec['python'].command.path),
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'-DCMAKE_INSTALL_PREFIX={0}'.format(install_path)
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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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return cmake_args
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