6b552dedbc
* update mda and mdatests * black * Update var/spack/repos/builtin/packages/py-mdanalysis/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Update var/spack/repos/builtin/packages/py-mdanalysis/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * polish * Update var/spack/repos/builtin/packages/py-mdanalysistests/package.py * fixes --------- Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
69 lines
2.9 KiB
Python
69 lines
2.9 KiB
Python
# Copyright 2013-2023 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.package 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 = "https://www.mdanalysis.org"
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pypi = "MDAnalysis/MDAnalysis-2.4.2.tar.gz"
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maintainers("RMeli")
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version("2.5.0", sha256="06ce4efab6ca1dbd2ee2959fc668049e1d574a8fe94ab948a4608244da1d016b")
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version("2.4.3", sha256="c4fbdc414e4fdda69052fff2a6e412180fe6fa90a42c24793beee04123648c92")
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version("2.4.2", sha256="ae2ee5627391e73f74eaa3c547af3ec6ab8b040d27dedffe3a7ece8e0cd27636")
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variant(
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"analysis",
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default=True,
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description="Enable analysis packages: matplotlib, scipy, seaborn",
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)
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variant("extra_formats", default=False, description="Support extra formats")
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depends_on("python@3.9:", type=("build", "run"), when="@2.5.0:")
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depends_on("python@3.8:", type=("build", "run"))
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depends_on("py-setuptools", type="build")
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depends_on("py-cython@0.28:", type="build")
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# MDAnalysis required dependencies (install_requires)
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depends_on("py-numpy@1.21.0:", when="@2.5.0:", type=("build", "run"))
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depends_on("py-numpy@1.20.0:", type=("build", "run"))
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depends_on("py-biopython@1.80:", type=("build", "run"))
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depends_on("py-networkx@2.0:", type=("build", "run"))
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depends_on("py-griddataformats@0.4.0:", type=("build", "run"))
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depends_on("py-mmtf-python@1.0.0:", type=("build", "run"))
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depends_on("py-joblib@0.12:", type=("build", "run"))
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depends_on("py-scipy@1.5.0:", type=("build", "run"))
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depends_on("py-matplotlib@1.5.1:", type=("build", "run"))
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depends_on("py-tqdm@4.43.0:", type=("build", "run"))
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depends_on("py-threadpoolctl", type=("build", "run"))
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depends_on("py-packaging", type=("build", "run"))
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depends_on("py-fasteners", type=("build", "run"))
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depends_on("py-gsd@1.9.3:", type=("build", "run"))
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# extra_format (extras_require)
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depends_on("py-netcdf4@1.0:", when="+extra_formats", type=("build", "run"))
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depends_on("py-h5py@2.10:", when="+extra_formats", type=("build", "run"))
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depends_on("py-chemfiles@0.10:", when="+extra_formats", type=("build", "run"))
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depends_on("py-pyedr@0.7.0:", when="+extra_formats", type=("build", "run"))
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depends_on("py-pytng@0.2.3:", when="+extra_formats", type=("build", "run"))
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# analysis (extras_require)
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depends_on("py-seaborn", when="+analysis", type=("build", "run"))
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depends_on("py-scikit-learn", when="+analysis", type=("build", "run"))
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depends_on("py-tidynamics@1:", when="+analysis", type=("build", "run"))
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