60 lines
2.7 KiB
Python
60 lines
2.7 KiB
Python
##############################################################################
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# Copyright (c) 2013-2018, 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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# 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 PyMdanalysis(PythonPackage):
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"""MDAnalysis is a Python toolkit to analyze molecular dynamics
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trajectories generated by a wide range of popular simulation
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packages including DL_Poly, CHARMM, Amber, NAMD, LAMMPS, and
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Gromacs. (See the lists of supported trajectory formats and
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topology formats.)"""
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homepage = "http://www.mdanalysis.org"
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url = "https://pypi.io/packages/source/M/MDAnalysis/MDAnalysis-0.15.0.tar.gz"
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version('0.15.0', '19e5a8e6c2bfe85f6209d1d7a36e4f20')
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variant('analysis', default=True,
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description='Enable analysis packages: matplotlib, scipy, seaborn')
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variant('amber', default=False,
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description='Support AMBER netcdf format.')
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depends_on('python@2.7:')
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depends_on('py-setuptools', type='build')
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depends_on('py-cython@0.16:', type='build')
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depends_on('py-numpy@1.5.0:', type=('build', 'run'))
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depends_on('py-six@1.4.0:', type=('build', 'run'))
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depends_on('py-biopython@1.59:', type=('build', 'run'))
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depends_on('py-networkx@1.0:', type=('build', 'run'))
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depends_on('py-griddataformats@0.3.2:', type=('build', 'run'))
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depends_on('py-matplotlib', when='+analysis', type=('build', 'run'))
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depends_on('py-scipy', when='+analysis', type=('build', 'run'))
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depends_on('py-seaborn', when='+analysis', type=('build', 'run'))
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depends_on('py-netcdf4@1.0:', when='+amber', type=('build', 'run'))
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depends_on('hdf5', when='+amber', type=('run'))
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