casa-mp-base

# -*- 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

PortGroup           python 1.0

PortGroup           github 1.0

PortGroup           active_variants 1.1

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github.setup        theochem horton ea86b470ed0d6959ad404ebc2c69d20157834d4d

version             2.0.1

name                HORTON

platforms           darwin

license             GPL-3+

categories          science python

maintainers         mcmaster.ca:yangx59 \

                    openmaintainer

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description         HORTON is a quantum chemistry program written primarily in Python language.

long_description    ${description} It can serve as a stand-alone program for electronic structure calculation (HF, DFT,\Geminals, PT)

​

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homepage            https://theochem.github.io/horton/

checksums           rmd160  68cf1658bf7de122923fc3949fb861a6896ab8be \

                    sha256  e6410d00a012ab6bbeb18bd04d111e26cdcfc86171c092f50d0ad430e372c907

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python.default_version      27

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depends_lib-append  path:lib/libopenblas.dylib:OpenBLAS \

                    port:libint \

                    port:py${python.default_version}-numpy \

                    port:py${python.default_version}-h5py \

                    port:py${python.default_version}-scipy \

                    port:py${python.default_version}-cython \

                    port:py${python.default_version}-nose \

                    port:py${python.default_version}-sympy \

                    port:py${python.default_version}-sphinx \

                    port:py${python.default_version}-matplotlib \

                    port:libxc

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pre-build {

        reinplace "s|python|${python.bin}|g" ${worksrcpath}/data/refatoms/Makefile

        system -W ${worksrcpath}/data/refatoms "make all"

        copy ${worksrcpath}/data/setup_cfgs/setup.Darwin-macport-x86_64.cfg ${worksrcpath}/setup.cfg

        reinplace "s|/opt/local|${prefix}|g" ${worksrcpath}/setup.cfg

        reinplace "s|atlas|openblas|g" ${worksrcpath}/setup.cfg

        reinplace "s|cblas|cblas_openblas|g" ${worksrcpath}/horton/gbasis/cholesky.h

}

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post-destroot {

    reinplace "s|${destroot}${prefix}|${prefix}|" ${destroot}${python.pkgd}/horton/data_dir.txt

}

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pre-activate {

    if {![active_variants py27-numpy openblas]} {

        notes {In order to have CHOLESKY work properly, please install numpy +openblas manually with the following command: sudo port -n upgrade --enforce-variants py27-numpy +openblas}

    }

}