macports-ports/python/py-MDAnalysis/Portfile

# -*- 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

PortSystem          1.0
PortGroup           python 1.0

name                py-MDAnalysis
version             2.10.0
revision            0

categories-append   science
license             GPL-2+
maintainers         {gmail.com:giovanni.bussi @GiovanniBussi} openmaintainer

description         An object-oriented toolkit to analyze molecular dynamics trajectories
long_description    {*}${description} generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. \
                    It also reads other formats (e.g. PDB files and XYZ format trajectories. \
                    It can write most of the coordinate formats, too, together with atom selections \
                    for use in Gromacs, CHARMM, VMD and PyMOL.

homepage            https://www.mdanalysis.org/

distname            mdanalysis-${version}

checksums           rmd160  a6c31cb3e052a56790ca6eb8ec4dc8a28d90783e \
                    sha256  5cef1f1eba4b25cbf9dd4045f08eeab293bb9577b970aa96132f14491312d877 \
                    size    5263029

python.versions     313 314

if {${name} ne ${subport}} {
    compiler.c_standard 2011
    compiler.cxx_standard 2011

    depends_build-append \
                        port:py${python.version}-cython

    # OpenMP is disabled now
    # See https://github.com/macports/macports-ports/pull/3902 for an attempt to fix the issue
    build.env-append    MDA_USE_OPENMP=0

    # required dependencies
    depends_lib-append  port:py${python.version}-GridDataFormats \
                        port:py${python.version}-filelock \
                        port:py${python.version}-gsd \
                        port:py${python.version}-joblib \
                        port:py${python.version}-matplotlib \
                        port:py${python.version}-mda-xdrlib \
                        port:py${python.version}-mmtf-python \
                        port:py${python.version}-networkx \
                        port:py${python.version}-numpy \
                        port:py${python.version}-packaging \
                        port:py${python.version}-scipy \
                        port:py${python.version}-threadpoolctl \
                        port:py${python.version}-tqdm
}