macports-ports/python/py-openbabel/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-openbabel
version             3.2.0
revision            0

categories-append   science chemistry devel
platforms           darwin freebsd
license             GPL-2
maintainers         {reneeotten @reneeotten} openmaintainer

description         Python interface to the Open Babel chemistry library
long_description    Open Babel is a chemical toolbox designed to speak the many \
                    languages of chemical data. It’s an open, collaborative project \
                    allowing anyone to search, convert, analyze, or store data from \
                    molecular modeling, chemistry, solid-state materials, biochemistry, \
                    or related areas.  computational chemistry. This port provides the \
                    Python bindings.

homepage            https://openbabel.org

checksums           rmd160  51b0db607d647ca9361d9bc17249f17e318eb070 \
                    sha256  332e6038146e0b69f9c32b8d71d6de153a095d98dce4663972c4a45e55449d01 \
                    size    36460954

python.versions     310 311 312 313 314
python.pep517_backend scikit

if {${name} ne ${subport}} {
    if {${python.version} < 311} {
        conflicts   py${python.version}-openbabel2
    }

    patchfiles      patch-pyproject.toml.diff

    depends_build-append \
                    path:share/pkgconfig/eigen3.pc:eigen3 \
                    port:pkgconfig \
                    port:py${python.version}-setuptools_scm \
                    port:swig-python

    depends_lib-append \
                    port:openbabel
}