| 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 active_variants 1.1 |
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| 6 | |
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| 7 | name octopus |
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| 8 | version 4.1.0 |
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| 9 | categories science |
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| 10 | platforms darwin |
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| 11 | license GPL-2+ |
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| 12 | maintainers gmail.com:dstrubbe |
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| 13 | |
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| 14 | description A real-space (time-dependent) density-functional theory code. |
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| 15 | long_description Octopus is a scientific program aimed at ab initio virtual experimentation \ |
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| 16 | on a hopefully ever-increasing range of system types. \ |
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| 17 | Electrons are described quantum-mechanically within density-functional \ |
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| 18 | theory (DFT), in its time-dependent form (TDDFT) when doing simulations \ |
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| 19 | in time. Nuclei are described classically as point particles. Electron-nucleus \ |
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| 20 | interaction is described within the pseudopotential approximation. |
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| 21 | homepage http://www.tddft.org/programs/octopus |
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| 22 | master_sites ${homepage}/download/${version} |
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| 23 | |
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| 24 | checksums rmd160 636cf345f53a8d558a79258a257ed68a17488b76 \ |
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| 25 | sha256 e367b2e594d8344085c8c424c8a31b4a7210b80e83c2d331ee602cc6fc7c838a |
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| 26 | |
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| 27 | depends_lib port:atlas port:libxc port:fftw-3 port:gsl |
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| 28 | |
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| 29 | configure.args --with-libxc-prefix=${prefix} --with-blas=-lsatlas \ |
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| 30 | --disable-gdlib --without-sparskit --with-netcdf-prefix=no \ |
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| 31 | --with-etsf-io-prefix=no --with-berkeleygw-prefix=no \ |
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| 32 | --with-arpack=no --with-libfm=no --with-pfft-prefix=no \ |
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| 33 | --with-pspio-prefix=no --with-nfft=no |
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| 34 | # configure will find and use these other libraries unless they are explicitly disabled |
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| 35 | |
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| 36 | pre-configure { |
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| 37 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 38 | |
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| 39 | # use of the same Fortran compiler as the one being used here does not seem necessary |
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| 40 | if { ![active_variants fftw-3 gcc43] && ![active_variants fftw-3 gcc44] && \ |
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| 41 | ![active_variants fftw-3 gcc45] && ![active_variants fftw-3 gcc46] && \ |
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| 42 | ![active_variants fftw-3 gcc47] && ![active_variants fftw-3 gcc48] && \ |
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| 43 | ![active_variants fftw-3 g95] } { |
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| 44 | ui_error "fftw-3 must be built with a Fortran variant" |
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| 45 | return -code error "fftw-3 needs Fortran variant" |
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| 46 | } |
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| 47 | } |
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| 48 | configure.optflags -O3 |
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| 49 | |
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| 50 | # More options that could be added: |
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| 51 | # variants: berkeleygw, openmp, openmpi, mpich, threads (for fftw, atlas?), scalapack, arpack |
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| 52 | # with MPI would need to disable zoltan, scalapack explicitly. no way to turn off PAPI. |
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| 53 | |
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| 54 | # libxc does not have universal variant, so octopus cannot either |
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| 55 | universal_variant no |
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| 56 | |
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| 57 | test.run yes |
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| 58 | test.target check-full |
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| 59 | |
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| 60 | variant gcc46 conflicts gcc47 description {Build with GCC 4.6} { |
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| 61 | configure.compiler macports-gcc-4.6 |
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| 62 | depends_lib-append port:gcc46 |
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| 63 | require_active_variants libxc gcc46 |
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| 64 | } |
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| 65 | |
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| 66 | variant gcc47 conflicts gcc46 description {Build with GCC 4.7} { |
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| 67 | configure.compiler macports-gcc-4.7 |
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| 68 | depends_lib-append port:gcc47 |
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| 69 | require_active_variants libxc gcc47 |
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| 70 | } |
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| 71 | |
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| 72 | default_variants +newuoa |
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| 73 | if {![variant_isset gcc46]} { |
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| 74 | default_variants +gcc47 |
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| 75 | } |
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| 76 | |
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| 77 | variant newuoa description {Build with internal newuoa library for optimal control} { |
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| 78 | configure.args-append --enable-newuoa |
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| 79 | } |
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| 80 | |
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| 81 | variant netcdf description {Build with support for NetCDF output} { |
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| 82 | configure.args-delete --with-netcdf-prefix=no |
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| 83 | configure.args-append --with-netcdf-prefix=${prefix} |
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| 84 | depends_lib-append port:netcdf-fortran |
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| 85 | |
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| 86 | require_active_variants netcdf-fortran {} universal |
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| 87 | if {[variant_isset gcc46]} { |
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| 88 | require_active_variants netcdf-fortran gcc46 |
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| 89 | } else { |
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| 90 | require_active_variants netcdf-fortran gcc47 |
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| 91 | } |
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| 92 | } |
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| 93 | |
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| 94 | variant etsf_io requires netcdf description {Build with support for ETSF_IO output} { |
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| 95 | configure.args-delete --with-etsf-io-prefix=no |
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| 96 | configure.args-append --with-etsf-io-prefix=${prefix} |
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| 97 | depends_lib-append port:etsf_io |
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| 98 | |
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| 99 | if {[variant_isset gcc46]} { |
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| 100 | require_active_variants etsf_io gcc46 |
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| 101 | } else { |
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| 102 | require_active_variants etsf_io gcc47 |
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| 103 | } |
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| 104 | } |
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| 105 | |
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| 106 | variant sparskit description {Build with support for SPARSKIT propagators} { |
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| 107 | configure.args-delete --without-sparskit |
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| 108 | depends_lib-append port:sparskit |
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| 109 | } |
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| 110 | |
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| 111 | variant gdlib description {Build with support for definition of domain by 2D image} { |
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| 112 | configure.args-delete --disable-gdlib |
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| 113 | depends_lib-append port:gd2 |
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| 114 | } |
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| 115 | |
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| 116 | livecheck.type regex |
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| 117 | livecheck.url ${homepage}/wiki/index.php/Main_Page |
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| 118 | livecheck.regex ${name} (\[0-9.\]+) |
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