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56 lines
2.3 KiB
Tcl
56 lines
2.3 KiB
Tcl
# -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim: fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4
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PortSystem 1.0
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PortGroup python 1.0
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name py-MDAnalysis
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version 2.10.0
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revision 0
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categories-append science
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license GPL-2+
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maintainers {gmail.com:giovanni.bussi @GiovanniBussi} openmaintainer
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description An object-oriented toolkit to analyze molecular dynamics trajectories
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long_description {*}${description} generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. \
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It also reads other formats (e.g. PDB files and XYZ format trajectories. \
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It can write most of the coordinate formats, too, together with atom selections \
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for use in Gromacs, CHARMM, VMD and PyMOL.
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homepage https://www.mdanalysis.org/
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distname mdanalysis-${version}
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checksums rmd160 a6c31cb3e052a56790ca6eb8ec4dc8a28d90783e \
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sha256 5cef1f1eba4b25cbf9dd4045f08eeab293bb9577b970aa96132f14491312d877 \
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size 5263029
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python.versions 313
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if {${name} ne ${subport}} {
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compiler.c_standard 2011
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compiler.cxx_standard 2011
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depends_build-append \
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port:py${python.version}-cython
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# OpenMP is disabled now
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# See https://github.com/macports/macports-ports/pull/3902 for an attempt to fix the issue
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build.env-append MDA_USE_OPENMP=0
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# required dependencies
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depends_lib-append port:py${python.version}-GridDataFormats \
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port:py${python.version}-filelock \
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port:py${python.version}-gsd \
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port:py${python.version}-joblib \
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port:py${python.version}-matplotlib \
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port:py${python.version}-mda-xdrlib \
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port:py${python.version}-mmtf-python \
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port:py${python.version}-networkx \
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port:py${python.version}-numpy \
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port:py${python.version}-packaging \
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port:py${python.version}-scipy \
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port:py${python.version}-threadpoolctl \
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port:py${python.version}-tqdm
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}
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