macports-ports/python/py-molmod/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-molmod
version             1.4.8
revision            0

categories-append   chemistry
license             GPL-3+
maintainers         mcmaster.ca:yangx59 openmaintainer

description         Python library with many components that are useful to write molecular modeling programs
long_description    MolMod is a python package that is used by Zeobuilder and Tracks. Zeobuilder is \
                    a GUI toolkit for the interactive construction of complex molecular models. \
                    Tracks is a collection of molecular dynamics and monte carlo analysis scripts. \
                    MolMod groups a series of modules that are useful for analyzing molecular modeling \
                    simulations, and for setting up complex input files. MolMod can also be used as a \
                    library for batch work, independent of Zeobuilder or Tracks.

homepage            https://molmod.github.io/molmod/index.html

# py-cython-compat does not work with Python 3.13+
python.versions     312

checksums           rmd160  7b0c07dd2224b2222393abcacfe3588569692736 \
                    sha256  08cc526080aee04659ff5d08f8d26ab6973afef62becb9ae21cb11bb5b632177 \
                    size    1699101

if {${name} ne ${subport}} {
    depends_build-append \
                    port:py${python.version}-cython-compat

    set compat_path [string replace ${python.pkgd} 0 [string length ${python.prefix}]-1 ${prefix}/lib/py${python.version}-cython-compat]
    build.env-append    PYTHONPATH=${compat_path}

    depends_lib-append \
                    port:py${python.version}-future \
                    port:py${python.version}-numpy

    post-destroot {
        set docdir ${prefix}/share/doc/${subport}
        xinstall -d ${destroot}${docdir}
        xinstall -m 0644 -W ${worksrcpath} README.rst \
            LICENSE.txt ${destroot}${docdir}
    }
}