| 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 ape |
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| 8 | version 2.2.0 |
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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 uc.pt:fnog |
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| 13 | |
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| 14 | description A tool for generating atomic pseudopotentials within a Density-Functional Theory framework. |
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| 15 | long_description APE (Atomic Pseudopotentials Engine) is a computer package designed to generate \ |
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| 16 | and test norm-conserving pseudo-potentials within Density Functional Theory. \ |
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| 17 | The generated pseudo-potentials can be either non-relativistic, scalar \ |
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| 18 | relativistic or fully relativistic and can explicitly include \ |
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| 19 | semi-core states. A wide range of exchange–correlation functionals is included. \ |
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| 20 | APE can generate pseudopotential files for use with SIESTA, Abinit, OCTOPUS, \ |
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| 21 | and Quantum Espresso. |
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| 22 | homepage http://www.tddft.org/programs/APE |
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| 23 | master_sites ${homepage}/sites/default/files |
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| 24 | |
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| 25 | checksums rmd160 4f6e5ed09f354cfec12420354abf4346a9993d3e \ |
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| 26 | sha256 6a64756cf53c89b99cb311f0ef2cd48ebc97474310bb99bac36f0f85a97d3d20 |
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| 27 | |
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| 28 | depends_lib port:libxc port:gsl |
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| 29 | |
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| 30 | configure.args --with-libxc-prefix=${prefix} |
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| 31 | configure.optflags -O3 |
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| 32 | |
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| 33 | default_variants +newuoa |
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| 34 | if {![variant_isset gcc46] && ![variant_isset gcc47] && ![variant_isset gcc48]} { |
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| 35 | default_variants +gcc48 |
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| 36 | } |
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| 37 | |
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| 38 | pre-fetch { |
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| 39 | set fortran unknown |
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| 40 | set fortrans { gcc46 gcc47 gcc48 } |
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| 41 | |
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| 42 | foreach fc_name ${fortrans} { |
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| 43 | if { [variant_isset ${fc_name}] } { |
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| 44 | set fortran ${fc_name} } |
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| 45 | } |
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| 46 | |
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| 47 | if { ${fortran} == "unknown" } { |
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| 48 | ui_error "Internal error: cannot determine Fortran compiler." |
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| 49 | return -code error "Internal error: cannot determine Fortran compiler." |
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| 50 | } |
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| 51 | |
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| 52 | if { ![active_variants libxc ${fortran}] } { |
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| 53 | ui_error "libxc must have been built with +${fortran}." |
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| 54 | return -code error "libxc must have been built with +${fortran}." |
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| 55 | } |
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| 56 | |
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| 57 | } |
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| 58 | |
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| 59 | # libxc does not have universal variant, so APE cannot either |
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| 60 | universal_variant no |
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| 61 | |
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| 62 | test.run yes |
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| 63 | test.target check-full |
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| 64 | |
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| 65 | variant gcc46 conflicts gcc47 gcc48 description {Build with GCC 4.6} { |
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| 66 | configure.compiler macports-gcc-4.6 |
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| 67 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 68 | } |
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| 69 | |
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| 70 | variant gcc47 conflicts gcc46 gcc48 description {Build with GCC 4.7} { |
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| 71 | configure.compiler macports-gcc-4.7 |
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| 72 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 73 | } |
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| 74 | |
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| 75 | variant gcc48 conflicts gcc46 gcc47 description {Build with GCC 4.8} { |
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| 76 | configure.compiler macports-gcc-4.8 |
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| 77 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 78 | } |
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| 79 | |
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| 80 | livecheck.type regex |
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| 81 | livecheck.url ${homepage} |
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| 82 | livecheck.regex ${name} (\[0-9.\]+) |
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