| 1 | # -*- 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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| 2 | # $Id$ |
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| 3 | |
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| 4 | PortSystem 1.0 |
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| 5 | PortGroup python 1.0 |
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| 6 | PortGroup github 1.0 |
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| 7 | PortGroup active_variants 1.1 |
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| 8 | |
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| 9 | github.setup theochem horton 2.0.0 |
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| 10 | name horton |
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| 11 | version 2.0.0 |
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| 12 | platforms darwin |
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| 13 | license GPL-3+ |
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| 14 | categories-append science |
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| 15 | maintainers mcmaster.ca:yangx59 |
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| 16 | |
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| 17 | description HORTON is a quantum chemistry program written primarily in Python language. |
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| 18 | long_description ${description} It can serve as a stand-alone program for electronic structure calculation (HF, DFT,\Geminals, PT) |
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| 19 | |
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| 20 | |
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| 21 | homepage http://theochem.github.io/horton/ |
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| 22 | checksums rmd160 bb2536bb1af8f5335e523580b44bd1b5d95c0763 \ |
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| 23 | sha256 7217637ebb36412a27fc09f08aba6e5859358fc670f440b8c3f959d45920c243 |
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| 24 | |
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| 25 | python.default_version 27 |
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| 26 | |
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| 27 | depends_lib port:atlas \ |
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| 28 | port:libint \ |
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| 29 | port:py${python.default_version}-numpy \ |
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| 30 | port:py${python.default_version}-h5py \ |
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| 31 | port:py${python.default_version}-scipy \ |
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| 32 | port:py${python.default_version}-cython \ |
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| 33 | port:py${python.default_version}-nose \ |
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| 34 | port:py${python.default_version}-sympy \ |
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| 35 | port:py${python.default_version}-sphinx \ |
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| 36 | port:py${python.default_version}-matplotlib \ |
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| 37 | port:libxc |
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| 38 | |
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| 39 | pre-build { |
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| 40 | system -W ${worksrcpath}/data/refatoms "make all" |
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| 41 | copy ${worksrcpath}/data/setup_cfgs/setup.Darwin-macport-x86_64.cfg ${worksrcpath}/setup.cfg |
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| 42 | reinplace "s|/opt/local|${prefix}|g" ${worksrcpath}/setup.cfg |
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| 43 | } |
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| 44 | |
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| 45 | post-destroot { |
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| 46 | reinplace "s|${destroot}${prefix}|${prefix}|" ${destroot}${python.pkgd}/horton/data_dir.txt |
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| 47 | } |
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| 48 | |
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| 49 | pre-activate { |
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| 50 | if {![active_variants py27-numpy atlas]} { |
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| 51 | notes {In order to have CHOLESKY work properly, please install numpy +atlas manually with the following command: sudo port -n upgrade --enforce-variants py27-numpy +atlas} |
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| 52 | } |
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| 53 | } |
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| 54 | |
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| 55 | livecheck.type none |
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