# -*- 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             2.0.0
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/

checksums           rmd160  ece8d0a6ab8b0bb8e5625d547ebd821ec0c1ff20 \
                    sha256  aa3079d1a82305eba58cf567fac8fc231940184ed88f9a4451be8433f4a06d3e \
                    size    3436654

python.versions     38 39

if {${name} ne ${subport}} {
    # 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

    depends_lib-append      port:py${python.version}-biopython \
                            port:py${python.version}-GridDataFormats \
                            port:py${python.version}-gsd \
                            port:py${python.version}-joblib \
                            port:py${python.version}-matplotlib \
                            port:py${python.version}-mmtf-python \
                            port:py${python.version}-networkx \
                            port:py${python.version}-numpy \
                            port:py${python.version}-scipy \
                            port:py${python.version}-threadpoolctl \
                            port:py${python.version}-tqdm
}