97376f4694
* [py-meldmd] created template * [py-meldmd] added dependencies * [py-meldmd] - added homepage - added description - removed fixmes * [py-meldmd] updated copyright
29 lines
1.1 KiB
Python
29 lines
1.1 KiB
Python
# Copyright 2013-2022 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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class PyMeldmd(PythonPackage, CudaPackage):
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"""MELD is a tool for inferring the structure of
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biomolecules from sparse, ambiguous, or noisy data."""
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homepage = "http://meldmd.org/"
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url = "https://github.com/maccallumlab/meld/archive/refs/tags/0.4.20.tar.gz"
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version('0.4.20', sha256='8c8d2b713f8dc0ecc137d19945b3957e12063c8dda569696e47c8820eeac6c92')
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depends_on('python@3.6:', type=('build', 'run'))
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depends_on('py-setuptools', type='build')
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depends_on('amber')
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depends_on('openmm')
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depends_on('py-netcdf4', type=('build', 'run'))
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depends_on('py-numpy', type=('build', 'run'))
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depends_on('py-scipy', type=('build', 'run'))
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depends_on('py-scikit-learn', type=('build', 'run'))
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depends_on('py-parmed', type=('build', 'run'))
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depends_on('py-tqdm', type=('build', 'run'))
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depends_on('py-mpi4py', type=('build', 'run'))
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