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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