| 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 |
|---|
| 2 | # $Id$ |
|---|
| 3 | |
|---|
| 4 | PortSystem 1.0 |
|---|
| 5 | PortGroup python 1.0 |
|---|
| 6 | PortGroup github 1.0 |
|---|
| 7 | PortGroup active_variants 1.1 |
|---|
| 8 | |
|---|
| 9 | github.setup theochem horton 2.0.0 |
|---|
| 10 | name py-horton |
|---|
| 11 | version 2.0.0 |
|---|
| 12 | platforms darwin |
|---|
| 13 | license GPL-3+ |
|---|
| 14 | categories-append chemistry |
|---|
| 15 | maintainers mcmaster.ca:yangx59 |
|---|
| 16 | |
|---|
| 17 | description HORTON is a quantum chemistry program written primarily in Python language. |
|---|
| 18 | long_description ${description} It can serve as a stand-alone program for electronic structure calculation (HF, DFT,\Geminals, PT) |
|---|
| 19 | |
|---|
| 20 | extract.suffix .tar.gz |
|---|
| 21 | |
|---|
| 22 | homepage http://theochem.github.io/horton/ |
|---|
| 23 | distname ${name}-${version} |
|---|
| 24 | distfiles ${distname}${extract.suffix} |
|---|
| 25 | checksums rmd160 bb2536bb1af8f5335e523580b44bd1b5d95c0763 \ |
|---|
| 26 | sha256 7217637ebb36412a27fc09f08aba6e5859358fc670f440b8c3f959d45920c243 |
|---|
| 27 | |
|---|
| 28 | python.versions 27 |
|---|
| 29 | |
|---|
| 30 | if {${name} ne ${subport}} { |
|---|
| 31 | depends_lib port:atlas \ |
|---|
| 32 | port:libint \ |
|---|
| 33 | port:py${python.version}-numpy \ |
|---|
| 34 | port:py${python.version}-h5py \ |
|---|
| 35 | port:py${python.version}-scipy \ |
|---|
| 36 | port:py${python.version}-cython \ |
|---|
| 37 | port:py${python.version}-nose \ |
|---|
| 38 | port:py${python.version}-sympy \ |
|---|
| 39 | port:py${python.version}-sphinx \ |
|---|
| 40 | port:py${python.version}-matplotlib \ |
|---|
| 41 | port:libxc |
|---|
| 42 | pre-build { |
|---|
| 43 | system -W ${worksrcpath}/data/refatoms "make all" |
|---|
| 44 | file copy ${worksrcpath}/data/setup_cfgs/setup.Darwin-macport-x86_64.cfg ${worksrcpath}/setup.cfg |
|---|
| 45 | reinplace "s|/opt/local|${prefix}|g" ${worksrcpath}/data/setup_cfgs/setup.Darwin-10.10.3-x86_64.cfg |
|---|
| 46 | } |
|---|
| 47 | |
|---|
| 48 | post-destroot { |
|---|
| 49 | ln -s ${python.prefix}/bin/horton-atomdb.py ${destroot}${prefix}/bin/ |
|---|
| 50 | ln -s ${python.prefix}/bin/horton-convert.py ${destroot}${prefix}/bin/ |
|---|
| 51 | ln -s ${python.prefix}/bin/horton-cpart.py ${destroot}${prefix}/bin/ |
|---|
| 52 | ln -s ${python.prefix}/bin/horton-cubehead.py ${destroot}${prefix}/bin/ |
|---|
| 53 | ln -s ${python.prefix}/bin/horton-esp-cost.py ${destroot}${prefix}/bin/ |
|---|
| 54 | ln -s ${python.prefix}/bin/horton-esp-fit.py ${destroot}${prefix}/bin/ |
|---|
| 55 | ln -s ${python.prefix}/bin/horton-esp-gen.py ${destroot}${prefix}/bin/ |
|---|
| 56 | ln -s ${python.prefix}/bin/horton-esp-test.py ${destroot}${prefix}/bin/ |
|---|
| 57 | ln -s ${python.prefix}/bin/horton-hdf2csv.py ${destroot}${prefix}/bin/ |
|---|
| 58 | ln -s ${python.prefix}/bin/horton-wpart.py ${destroot}${prefix}/bin/ |
|---|
| 59 | ln -s ${python.prefix}/bin/horton-entanglement.py ${destroot}${prefix}/bin/ |
|---|
| 60 | |
|---|
| 61 | file delete ${destroot}${prefix}/bin/horton-atomdb.py-${python.branch} |
|---|
| 62 | file delete ${destroot}${prefix}/bin/horton-convert.py-${python.branch} |
|---|
| 63 | file delete ${destroot}${prefix}/bin/horton-cpart.py-${python.branch} |
|---|
| 64 | file delete ${destroot}${prefix}/bin/horton-cubehead.py-${python.branch} |
|---|
| 65 | file delete ${destroot}${prefix}/bin/horton-esp-cost.py-${python.branch} |
|---|
| 66 | file delete ${destroot}${prefix}/bin/horton-esp-fit.py-${python.branch} |
|---|
| 67 | file delete ${destroot}${prefix}/bin/horton-esp-gen.py-${python.branch} |
|---|
| 68 | file delete ${destroot}${prefix}/bin/horton-esp-test.py-${python.branch} |
|---|
| 69 | file delete ${destroot}${prefix}/bin/horton-hdf2csv.py-${python.branch} |
|---|
| 70 | file delete ${destroot}${prefix}/bin/horton-wpart.py-${python.branch} |
|---|
| 71 | file delete ${destroot}${prefix}/bin/horton-entanglement.py-${python.branch} |
|---|
| 72 | |
|---|
| 73 | reinplace "s|${destroot}${prefix}|${prefix}|" ${destroot}${python.pkgd}/horton/data_dir.txt |
|---|
| 74 | } |
|---|
| 75 | |
|---|
| 76 | post-activate { |
|---|
| 77 | if {[active_variants py27-numpy atlas]} { |
|---|
| 78 | } else { |
|---|
| 79 | ui_warn "\n *************************** \n py27-horton has been installed successfully. \n However, in order to have CHOLESKY work properly,\n please install numpy +atlas manually with the following command: \n sudo port install py27-numpy +atlas \n ***************************" |
|---|
| 80 | } |
|---|
| 81 | } |
|---|
| 82 | livecheck.type none |
|---|
| 83 | } else { |
|---|
| 84 | livecheck.type regex |
|---|
| 85 | livecheck.regex {horton-([0-9\.]+)} |
|---|
| 86 | } |
|---|
