| 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 abinit |
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| 8 | version 7.4.3 |
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| 9 | categories science |
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| 10 | platforms darwin |
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| 11 | license GPL-3 |
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| 12 | maintainers gmail.com:cram5431 \ |
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| 13 | openmaintainer |
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| 14 | |
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| 15 | description Full-featured atomic-scale first-principles simulation software |
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| 16 | |
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| 17 | long_description ABINIT is a package whose main program allows one to find the total energy, \ |
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| 18 | charge density and electronic structure of systems made of electrons and nuclei \ |
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| 19 | (molecules and periodic solids) within Density Functional Theory (DFT), \ |
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| 20 | using pseudopotentials and a planewave or wavelet basis. \ |
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| 21 | ABINIT also includes options to optimize the geometry according to the DFT forces \ |
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| 22 | and stresses, or to perform molecular dynamics simulations using these forces, \ |
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| 23 | or to generate dynamical matrices, Born effective charges, and dielectric tensors, \ |
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| 24 | based on Density-Functional Perturbation Theory, and many more properties. \ |
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| 25 | Excited states can be computed within the Many-Body Perturbation Theory \ |
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| 26 | (the GW approximation and the Bethe-Salpeter equation), and \ |
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| 27 | Time-Dependent Density Functional Theory (for molecules). \ |
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| 28 | In addition to the main ABINIT code, different utility programs are provided. \ |
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| 29 | ABINIT is a project that favours development and collaboration. |
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| 30 | |
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| 31 | homepage http://www.abinit.org |
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| 32 | master_sites http://ftp.abinit.org/ |
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| 33 | |
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| 34 | checksums rmd160 6e3629a94721440f8afacbcaf2b046b5c6e9b23d \ |
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| 35 | sha256 3593dc96c124c0e1ad29a5ec13e9e8f8dc391b328cf06ed461e34f5a9298b246 |
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| 36 | |
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| 37 | depends_lib port:atlas |
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| 38 | |
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| 39 | configure.args --with-linalg-flavor="atlas" --enable-gw-dpc |
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| 40 | configure.optflags -O3 |
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| 41 | |
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| 42 | build.cmd make |
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| 43 | build.target multi multi_nprocs=4 |
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| 44 | use_parallel_build no |
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| 45 | |
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| 46 | default_variants +etsf_io +libxc +wannier90 |
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| 47 | if { ![variant_isset gcc46] && ![variant_isset gcc47] && ![variant_isset gcc48] } { |
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| 48 | if { ![variant_isset openmpi] } { |
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| 49 | default_variants +mpich |
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| 50 | } elseif { ![variant_isset mpich] } { |
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| 51 | default_variants +openmpi |
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| 52 | } else { |
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| 53 | default_variants +gcc48 |
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| 54 | } |
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| 55 | } |
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| 56 | |
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| 57 | pre-fetch { |
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| 58 | set fortran unknown |
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| 59 | set fortrans { gcc42 gcc43 gcc44 gcc45 gcc46 gcc47 gcc48 gcc49 g95 } |
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| 60 | |
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| 61 | foreach fc_name ${fortrans} { |
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| 62 | if { [variant_isset ${fc_name}] } { |
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| 63 | set fortran ${fc_name} |
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| 64 | } elseif { [variant_isset openmpi] } { |
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| 65 | if { [_portnameactive openmpi-default] } { |
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| 66 | if { [active_variants openmpi-default ${fc_name}] } { set fortran ${fc_name} } |
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| 67 | } elseif { [_portnameactive openmpi-devel-default] } { |
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| 68 | if { [active_variants openmpi-devel-default ${fc_name}] } { set fortran ${fc_name} } |
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| 69 | } |
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| 70 | } elseif { [variant_isset mpich] } { |
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| 71 | if { [_portnameactive mpich-default] } { |
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| 72 | if { [active_variants mpich-default ${fc_name}] } { set fortran ${fc_name} } |
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| 73 | } elseif { [_portnameactive mpich-devel-default] } { |
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| 74 | if { [active_variants mpich-devel-default ${fc_name}] } { set fortran ${fc_name} } |
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| 75 | } |
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| 76 | } |
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| 77 | } |
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| 78 | |
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| 79 | if { ${fortran} eq "unknown" } { |
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| 80 | if { [variant_isset openmpi] } { |
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| 81 | ui_error "Variant +openmpi requires openmpi to have been built with Fortran support." |
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| 82 | return -code error "Variant +openmpi requires openmpi to have been built with Fortran support." |
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| 83 | } elseif { [variant_isset mpich] } { |
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| 84 | ui_error "Variant +mpich requires mpich-default/mpich-devel-default to have been built with Fortran support." |
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| 85 | return -code error "Variant +mpich requires mpich-default/mpich-devel-default to have been built with Fortran support." |
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| 86 | } else { |
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| 87 | ui_error "Internal error: cannot determine Fortran compiler." |
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| 88 | return -code error "Internal error: cannot determine Fortran compiler." |
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| 89 | } |
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| 90 | } |
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| 91 | |
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| 92 | if { [variant_isset libxc] } { |
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| 93 | if { ![active_variants libxc ${fortran}] } { |
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| 94 | ui_error "libxc must have been built with +${fortran}." |
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| 95 | return -code error "libxc must have been built with +${fortran}." |
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| 96 | } |
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| 97 | } |
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| 98 | |
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| 99 | if { [variant_isset netcdf] } { |
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| 100 | if {![active_variants netcdf-fortran ${fortran}] } { |
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| 101 | ui_error "netcdf-fortran must have been built with +${fortran}." |
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| 102 | return -code error "netcdf-fortran must have been built with +${fortran}." |
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| 103 | } |
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| 104 | } |
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| 105 | |
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| 106 | if { [variant_isset etsf_io] } { |
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| 107 | if {![active_variants etsf_io ${fortran}] } { |
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| 108 | ui_error "etsf_io must have been built with +${fortran}." |
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| 109 | return -code error "etsf_io must have been built with +${fortran}." |
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| 110 | } |
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| 111 | } |
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| 112 | |
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| 113 | # No need to check compiler for wannier90 |
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| 114 | # No need to check compiler for fftw-3 |
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| 115 | } |
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| 116 | |
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| 117 | pre-configure { |
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| 118 | if { [variant_isset etsf_io] } { |
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| 119 | configure.args-append --with-trio-flavor="netcdf+etsf_io" |
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| 120 | } elseif { [variant_isset netcdf] } { |
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| 121 | configure.args-append --with-trio-flavor="netcdf" |
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| 122 | } else { |
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| 123 | configure.args-append --with-trio-flavor="none" |
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| 124 | } |
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| 125 | |
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| 126 | set dft-flavor "none" |
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| 127 | if { [variant_isset libxc] } { |
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| 128 | if { ${dft-flavor} eq "none" } { |
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| 129 | set dft-flavor "libxc" |
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| 130 | } else { |
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| 131 | set dft-flavor ${dft-flavor}"+libxc" |
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| 132 | } |
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| 133 | } |
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| 134 | if { [variant_isset wannier90] } { |
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| 135 | if { ${dft-flavor} eq "none" } { |
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| 136 | set dft-flavor "wannier90" |
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| 137 | } else { |
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| 138 | set dft-flavor ${dft-flavor}"+wannier90" |
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| 139 | } |
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| 140 | } |
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| 141 | if { [variant_isset bigdft] } { |
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| 142 | if { ${dft-flavor} eq "none" } { |
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| 143 | set dft-flavor "bigdft" |
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| 144 | } else { |
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| 145 | set dft-flavor ${dft-flavor}"+bigdft" |
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| 146 | } |
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| 147 | } |
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| 148 | if { [variant_isset atompaw] } { |
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| 149 | if { ${dft-flavor} eq "none" } { |
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| 150 | set dft-flavor "atompaw" |
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| 151 | } else { |
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| 152 | set dft-flavor ${dft-flavor}"+atompaw" |
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| 153 | } |
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| 154 | } |
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| 155 | configure.args-append --with-dft-flavor="${dft-flavor}" |
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| 156 | } |
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| 157 | |
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| 158 | destroot { |
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| 159 | xinstall -W ${worksrcpath}/src/98_main \ |
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| 160 | abinit aim anaddb band2eps bsepostproc conducti cut3d \ |
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| 161 | fftprof ioprof kss2wfk lapackprof lwf macroave mrgddb \ |
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| 162 | mrggkk mrgscr optic ujdet vdw_kernelgen \ |
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| 163 | ${destroot}${prefix}/bin |
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| 164 | if { [variant_isset atompaw] } { |
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| 165 | xinstall -W ${worksrcpath}/fallbacks/exports/bin \ |
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| 166 | atompaw-abinit ${destroot}${prefix}/bin |
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| 167 | } |
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| 168 | } |
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| 169 | |
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| 170 | #universal variant not allowed for libxc/etsf_io |
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| 171 | universal_variant no |
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| 172 | |
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| 173 | test.run yes |
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| 174 | test.target check-full |
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| 175 | |
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| 176 | |
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| 177 | variant gcc46 conflicts gcc47 gcc48 openmpi mpich description {Build with GCC 4.6} { |
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| 178 | configure.compiler macports-gcc-4.6 |
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| 179 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 180 | } |
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| 181 | |
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| 182 | variant gcc47 conflicts gcc46 gcc48 openmpi mpich description {Build with GCC 4.7} { |
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| 183 | configure.compiler macports-gcc-4.7 |
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| 184 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 185 | } |
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| 186 | |
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| 187 | variant gcc48 conflicts gcc46 gcc47 openmpi mpich description {Build with GCC 4.8} { |
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| 188 | configure.compiler macports-gcc-4.8 |
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| 189 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 190 | } |
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| 191 | |
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| 192 | variant openmpi conflicts gcc46 gcc47 gcc48 mpich description {Build parallel version with OpenMPI} { |
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| 193 | depends_lib-append path:bin/mpif90-openmpi-mp:openmpi-default |
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| 194 | configure.fc mpif90-openmpi-mp |
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| 195 | configure.cc mpicc-openmpi-mp |
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| 196 | configure.cxx mpicxx-openmpi-mp |
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| 197 | configure.args-append FCCPP="${configure.cc} -E -ansi" |
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| 198 | configure.args-append --enable-mpi="yes" --enable-mpi-io="yes" --with-mpi-level="1" |
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| 199 | configure.args-append MPI_RUNNER=${prefix}/bin/mpiexec-openmpi-mp |
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| 200 | test.env-append MPIEXEC=${prefix}/bin/mpiexec-openmpi-mp |
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| 201 | } |
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| 202 | |
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| 203 | variant mpich conflicts gcc46 gcc47 gcc48 openmpi description {Build parallel version with MPICH} { |
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| 204 | depends_lib-append path:bin/mpif90-mpich-mp:mpich-default |
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| 205 | configure.fc mpif90-mpich-mp |
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| 206 | configure.cc mpicc-mpich-mp |
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| 207 | configure.cxx mpicxx-mpich-mp |
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| 208 | configure.args-append FCCPP="${configure.cc} -E -ansi" |
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| 209 | configure.args-append --enable-mpi="yes" --enable-mpi-io="yes" |
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| 210 | configure.args-append MPI_RUNNER=${prefix}/bin/mpiexec-mpich-mp |
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| 211 | test.env-append MPIEXEC=${prefix}/bin/mpiexec-mpich-mp |
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| 212 | } |
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| 213 | |
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| 214 | variant fftw-3 description {Build with support for fftw-3 FFT library} { |
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| 215 | depends_lib-append port:fftw-3 |
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| 216 | if { [variant_isset threads] } { |
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| 217 | configure.args-append --with-fft-flavor="fftw3-threads" |
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| 218 | configure.args-append --with-fft-libs="-lfftw3_threads -lfftw3" |
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| 219 | } else { |
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| 220 | configure.args-append --with-fft-flavor="fftw3" |
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| 221 | configure.args-append --with-fft-libs="-lfftw3" |
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| 222 | } |
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| 223 | } |
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| 224 | |
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| 225 | variant threads description {Build with support for multi-thread support (openMP)} { |
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| 226 | configure.args-append --enable-openmp |
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| 227 | configure.fcflags-append -fopenmp |
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| 228 | configure.args-append --with-linalg-libs="-L"${prefix}"/lib -ltatlas" |
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| 229 | configure.args-append --with-linalg-incs="-I"${prefix}"/include" |
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| 230 | } |
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| 231 | |
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| 232 | variant netcdf description {Build with support for NetCDF transferable I/O} { |
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| 233 | depends_lib-append port:netcdf-fortran |
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| 234 | configure.args-append --with-netcdf-incs="-I"${prefix}"/include" |
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| 235 | configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff" |
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| 236 | } |
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| 237 | |
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| 238 | variant etsf_io description {Build with support for ETSF_IO transferable I/O} { |
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| 239 | depends_lib-append port:etsf_io |
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| 240 | configure.args-append --with-etsf-io-incs="-I"${prefix}"/include/gcc" |
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| 241 | configure.args-append --with-netcdf-incs="-I"${prefix}"/include" |
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| 242 | configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff" |
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| 243 | } |
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| 244 | |
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| 245 | variant libxc description {Build with support for libXC exchange-correlation library} { |
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| 246 | depends_lib-append port:libxc |
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| 247 | configure.args-append --with-libxc-incs="-I"${prefix}"/include" |
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| 248 | } |
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| 249 | |
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| 250 | variant wannier90 description {Build with support for Wannier90} { |
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| 251 | depends_lib-append port:wannier90 |
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| 252 | } |
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| 253 | |
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| 254 | variant bigdft description {Build with support for the wavelet BigDFT library} { |
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| 255 | # Patch bigdft-abi-1.0.4 (missing config.Sub and config.guess) |
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| 256 | patchfiles-append patch-bigdft-config.diff |
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| 257 | } |
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| 258 | |
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| 259 | variant atompaw description {Build including AtomPAW atomic dataset generator} { |
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| 260 | } |
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| 261 | |
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| 262 | livecheck.type regex |
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| 263 | livecheck.url ${homepage}/downloads/source-packages/abinit-1/releases/index.html |
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| 264 | livecheck.regex ABINIT (\[0-9.\]+) |
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| 265 | |
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