| 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 py-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 | extract.suffix .tar.gz |
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| 21 | |
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| 22 | homepage http://theochem.github.io/horton/ |
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| 23 | distname ${name}-${version} |
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| 24 | distfiles ${distname}${extract.suffix} |
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| 25 | checksums rmd160 bb2536bb1af8f5335e523580b44bd1b5d95c0763 \ |
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| 26 | sha256 7217637ebb36412a27fc09f08aba6e5859358fc670f440b8c3f959d45920c243 |
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| 27 | |
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| 28 | python.versions 27 |
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| 29 | |
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| 30 | if {${name} ne ${subport}} { |
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| 31 | depends_lib port:atlas \ |
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| 32 | port:libint \ |
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| 33 | port:py${python.version}-numpy \ |
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| 34 | port:py${python.version}-h5py \ |
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| 35 | port:py${python.version}-scipy \ |
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| 36 | port:py${python.version}-cython \ |
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| 37 | port:py${python.version}-nose \ |
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| 38 | port:py${python.version}-sympy \ |
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| 39 | port:py${python.version}-sphinx \ |
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| 40 | port:py${python.version}-matplotlib \ |
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| 41 | port:libxc |
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| 42 | pre-build { |
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| 43 | system -W ${worksrcpath}/data/refatoms "make all" |
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| 44 | file copy ${worksrcpath}/data/setup_cfgs/setup.Darwin-macport-x86_64.cfg ${worksrcpath}/setup.cfg |
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| 45 | reinplace "s|/opt/local|${prefix}|g" ${worksrcpath}/data/setup_cfgs/setup.Darwin-10.10.3-x86_64.cfg |
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| 46 | } |
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| 47 | |
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| 48 | post-destroot { |
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| 49 | ln -s ${python.prefix}/bin/horton-atomdb.py ${destroot}${prefix}/bin/ |
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| 50 | ln -s ${python.prefix}/bin/horton-convert.py ${destroot}${prefix}/bin/ |
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| 51 | ln -s ${python.prefix}/bin/horton-cpart.py ${destroot}${prefix}/bin/ |
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| 52 | ln -s ${python.prefix}/bin/horton-cubehead.py ${destroot}${prefix}/bin/ |
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| 53 | ln -s ${python.prefix}/bin/horton-esp-cost.py ${destroot}${prefix}/bin/ |
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| 54 | ln -s ${python.prefix}/bin/horton-esp-fit.py ${destroot}${prefix}/bin/ |
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| 55 | ln -s ${python.prefix}/bin/horton-esp-gen.py ${destroot}${prefix}/bin/ |
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| 56 | ln -s ${python.prefix}/bin/horton-esp-test.py ${destroot}${prefix}/bin/ |
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| 57 | ln -s ${python.prefix}/bin/horton-hdf2csv.py ${destroot}${prefix}/bin/ |
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| 58 | ln -s ${python.prefix}/bin/horton-wpart.py ${destroot}${prefix}/bin/ |
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| 59 | ln -s ${python.prefix}/bin/horton-entanglement.py ${destroot}${prefix}/bin/ |
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| 60 | |
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| 61 | file delete ${destroot}${prefix}/bin/horton-atomdb.py-${python.branch} |
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| 62 | file delete ${destroot}${prefix}/bin/horton-convert.py-${python.branch} |
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| 63 | file delete ${destroot}${prefix}/bin/horton-cpart.py-${python.branch} |
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| 64 | file delete ${destroot}${prefix}/bin/horton-cubehead.py-${python.branch} |
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| 65 | file delete ${destroot}${prefix}/bin/horton-esp-cost.py-${python.branch} |
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| 66 | file delete ${destroot}${prefix}/bin/horton-esp-fit.py-${python.branch} |
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| 67 | file delete ${destroot}${prefix}/bin/horton-esp-gen.py-${python.branch} |
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| 68 | file delete ${destroot}${prefix}/bin/horton-esp-test.py-${python.branch} |
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| 69 | file delete ${destroot}${prefix}/bin/horton-hdf2csv.py-${python.branch} |
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| 70 | file delete ${destroot}${prefix}/bin/horton-wpart.py-${python.branch} |
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| 71 | file delete ${destroot}${prefix}/bin/horton-entanglement.py-${python.branch} |
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| 72 | |
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| 73 | reinplace "s|${destroot}${prefix}|${prefix}|" ${destroot}${python.pkgd}/horton/data_dir.txt |
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| 74 | } |
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| 75 | |
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| 76 | pre-activate { |
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| 77 | if {![active_variants py27-numpy atlas]} { |
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| 78 | 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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| 79 | } |
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| 80 | } |
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| 81 | livecheck.type none |
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| 82 | } else { |
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| 83 | livecheck.type regex |
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| 84 | livecheck.regex {horton-([0-9\.]+)} |
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| 85 | } |
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