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 | PortGroup mpi 1.0 |
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7 | |
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8 | name abinit |
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9 | version 7.4.3 |
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10 | revision 1 |
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11 | categories science |
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12 | platforms darwin |
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13 | license GPL-3 |
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14 | maintainers gmail.com:cram5431 \ |
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15 | openmaintainer |
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16 | |
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17 | description Full-featured atomic-scale first-principles simulation software |
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18 | |
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19 | long_description ABINIT is a package whose main program allows one to find the total energy, \ |
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20 | charge density and electronic structure of systems made of electrons and nuclei \ |
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21 | (molecules and periodic solids) within Density Functional Theory (DFT), \ |
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22 | using pseudopotentials and a planewave or wavelet basis. \ |
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23 | ABINIT also includes options to optimize the geometry according to the DFT forces \ |
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24 | and stresses, or to perform molecular dynamics simulations using these forces, \ |
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25 | or to generate dynamical matrices, Born effective charges, and dielectric tensors, \ |
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26 | based on Density-Functional Perturbation Theory, and many more properties. \ |
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27 | Excited states can be computed within the Many-Body Perturbation Theory \ |
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28 | (the GW approximation and the Bethe-Salpeter equation), and \ |
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29 | Time-Dependent Density Functional Theory (for molecules). \ |
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30 | In addition to the main ABINIT code, different utility programs are provided. \ |
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31 | ABINIT is a project that favours development and collaboration. |
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32 | |
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33 | homepage http://www.abinit.org |
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34 | master_sites http://ftp.abinit.org/ |
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35 | |
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36 | checksums rmd160 6e3629a94721440f8afacbcaf2b046b5c6e9b23d \ |
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37 | sha256 3593dc96c124c0e1ad29a5ec13e9e8f8dc391b328cf06ed461e34f5a9298b246 |
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38 | |
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39 | #Restrict to gcc/clang because of dependencies |
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40 | compilers.choose fc cc cxx cpp |
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41 | compilers.setup -clang -dragonegg -llvm |
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42 | mpi.setup |
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43 | |
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44 | depends_lib port:atlas |
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45 | |
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46 | configure.args --with-linalg-flavor="atlas" --enable-gw-dpc |
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47 | configure.optflags -O3 |
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48 | |
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49 | build.cmd make |
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50 | build.target multi multi_nprocs=4 |
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51 | use_parallel_build no |
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52 | |
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53 | default_variants +etsf_io +libxc +wannier90 |
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54 | |
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55 | #Select mpi/gcc default |
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56 | set current_mpi "none" |
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57 | if { ![variant_isset no_mpi] } { |
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58 | if { [mpi_variant_isset] } { |
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59 | set current_mpi [mpi_variant_name] |
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60 | } else { |
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61 | if {![catch {set current_mpi [file link ${prefix}/etc/select/mpi/current]}]} { |
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62 | if { ${current_mpi} eq "base" } { set current_mpi "none" } |
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63 | } |
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64 | if { ${current_mpi} eq "none"} { |
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65 | default_variants-append +mpich |
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66 | } |
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67 | } |
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68 | } else { |
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69 | default_variants-append +gcc48 |
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70 | } |
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71 | |
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72 | pre-fetch { |
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73 | if { [variant_isset libxc] } { |
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74 | if { ![active_variants libxc [c_variant_name]] } { |
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75 | ui_error "\nlibxc must have been built with +[c_variant_name]\n" |
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76 | return -code error "libxc must have been built with +[c_variant_name]" |
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77 | } |
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78 | } |
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79 | if { [variant_isset netcdf] } { |
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80 | if {![active_variants netcdf-fortran [c_variant_name]] } { |
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81 | ui_error "\nnetcdf-fortran must have been built with +[c_variant_name]\n" |
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82 | return -code error "netcdf-fortran must have been built with +[c_variant_name]" |
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83 | } |
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84 | } |
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85 | if { [variant_isset etsf_io] } { |
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86 | if {![active_variants etsf_io [fortran_variant_name]] } { |
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87 | ui_error "\netsf_io must have been built with +[fortran_variant_name]\n" |
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88 | return -code error "etsf_io must have been built with +[fortran_variant_name]" |
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89 | } |
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90 | } |
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91 | if { [variant_isset fftw3] } { |
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92 | if {![active_variants fftw-3 gfortran] || \ |
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93 | ![active_variants fftw-3-single gfortran]} { |
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94 | ui_error "\nfftw-3 and nfftw-3-single must have been built with +gfortran:" |
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95 | ui_error "This can be achieved by : sudo port -f install fftw-3-single +gfortran\n" |
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96 | return -code error "fftw-3/fftw-3-single must have been built with +gfortran" |
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97 | } |
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98 | } |
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99 | } |
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100 | |
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101 | pre-configure { |
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102 | if { [variant_isset etsf_io] } { |
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103 | configure.args-append --with-trio-flavor="netcdf+etsf_io" |
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104 | } elseif { [variant_isset netcdf] } { |
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105 | configure.args-append --with-trio-flavor="netcdf" |
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106 | } else { |
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107 | configure.args-append --with-trio-flavor="none" |
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108 | } |
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109 | set dft-flavor "none" |
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110 | if { [variant_isset libxc] } { |
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111 | if { ${dft-flavor} eq "none" } { |
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112 | set dft-flavor "libxc" |
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113 | } else { |
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114 | set dft-flavor ${dft-flavor}"+libxc" |
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115 | } |
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116 | } |
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117 | if { [variant_isset wannier90] } { |
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118 | if { ${dft-flavor} eq "none" } { |
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119 | set dft-flavor "wannier90" |
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120 | } else { |
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121 | set dft-flavor ${dft-flavor}"+wannier90" |
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122 | } |
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123 | } |
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124 | if { [variant_isset bigdft] } { |
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125 | if { ${dft-flavor} eq "none" } { |
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126 | set dft-flavor "bigdft" |
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127 | } else { |
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128 | set dft-flavor ${dft-flavor}"+bigdft" |
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129 | } |
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130 | } |
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131 | if { [variant_isset atompaw] } { |
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132 | if { ${dft-flavor} eq "none" } { |
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133 | set dft-flavor "atompaw" |
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134 | } else { |
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135 | set dft-flavor ${dft-flavor}"+atompaw" |
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136 | } |
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137 | } |
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138 | configure.args-append --with-dft-flavor="${dft-flavor}" |
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139 | |
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140 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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141 | |
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142 | if { ${current_mpi} ne "none"} { |
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143 | configure.args-append --enable-mpi="yes" --enable-mpi-io="yes" |
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144 | if {[string match *openmpi* ${current_mpi}]} { |
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145 | configure.args-append --with-mpi-level="1" |
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146 | } |
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147 | if { ![mpi_variant_isset] } { |
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148 | configure.fc ${mpi.fc} |
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149 | configure.cc ${mpi.cc} |
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150 | configure.cxx ${mpi.cxx} |
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151 | } |
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152 | if { ${mpi.exec} ne "" } { |
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153 | configure.args-append MPI_RUNNER=${mpi.exec} |
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154 | test.env-append MPIEXEC=${mpi.exec} |
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155 | } |
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156 | } else { |
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157 | configure.args-append --enable-mpi="no" --enable-mpi-io="no" |
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158 | } |
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159 | } |
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160 | |
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161 | destroot { |
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162 | xinstall -W ${worksrcpath}/src/98_main \ |
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163 | abinit aim anaddb band2eps bsepostproc conducti cut3d \ |
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164 | fftprof ioprof kss2wfk lapackprof lwf macroave mrgddb \ |
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165 | mrggkk mrgscr optic ujdet vdw_kernelgen \ |
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166 | ${destroot}${prefix}/bin |
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167 | if { [variant_isset atompaw] } { |
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168 | xinstall -W ${worksrcpath}/fallbacks/exports/bin \ |
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169 | atompaw-abinit ${destroot}${prefix}/bin |
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170 | } |
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171 | } |
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172 | |
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173 | #universal variant not allowed for libxc/etsf_io |
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174 | universal_variant no |
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175 | |
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176 | test.run yes |
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177 | test.target check-full |
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178 | |
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179 | variant fftw3 description {Build with support for fftw-3 FFT library} { |
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180 | depends_lib-append port:fftw-3 |
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181 | depends_lib-append port:fftw-3-single |
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182 | # require_active_variants fftw-3 gfortran |
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183 | # require_active_variants fftw-3-single gfortran |
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184 | if { [variant_isset threads] } { |
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185 | configure.args-append --with-fft-flavor="fftw3-threads" |
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186 | configure.args-append --with-fft-libs="-lfftw3_threads -lfftw3 -lfftw3f" |
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187 | } else { |
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188 | configure.args-append --with-fft-flavor="fftw3" |
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189 | configure.args-append --with-fft-libs="-lfftw3 -lfftw3f" |
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190 | } |
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191 | } |
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192 | |
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193 | variant threads description {Build with support for multi-thread support (openMP)} { |
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194 | configure.args-append --enable-openmp |
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195 | configure.fcflags-append -fopenmp |
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196 | configure.args-append --with-linalg-libs="-L"${prefix}"/lib -ltatlas" |
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197 | configure.args-append --with-linalg-incs="-I"${prefix}"/include" |
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198 | } |
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199 | |
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200 | variant netcdf description {Build with support for NetCDF transferable I/O} { |
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201 | depends_lib-append port:netcdf-fortran |
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202 | configure.args-append --with-netcdf-incs="-I"${prefix}"/include" |
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203 | configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff" |
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204 | } |
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205 | |
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206 | variant etsf_io description {Build with support for ETSF_IO transferable I/O} { |
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207 | depends_lib-append port:etsf_io |
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208 | configure.args-append --with-etsf-io-incs="-I"${prefix}"/include/gcc" |
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209 | configure.args-append --with-netcdf-incs="-I"${prefix}"/include" |
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210 | configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff" |
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211 | } |
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212 | |
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213 | variant libxc description {Build with support for libXC exchange-correlation library} { |
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214 | depends_lib-append port:libxc |
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215 | configure.args-append --with-libxc-incs="-I"${prefix}"/include" |
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216 | } |
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217 | |
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218 | variant wannier90 description {Build with support for Wannier90} { |
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219 | depends_lib-append port:wannier90 |
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220 | } |
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221 | |
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222 | variant bigdft description {Build with support for the wavelet BigDFT library} { |
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223 | # Patch bigdft-abi-1.0.4 (missing config.sub and config.guess) |
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224 | patchfiles-append patch-bigdft-config.diff |
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225 | } |
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226 | |
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227 | variant atompaw description {Build including AtomPAW atomic dataset generator} { |
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228 | } |
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229 | |
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230 | variant no_mpi conflicts mpich mpich_devel openmpi openmpi_devel description {Build without MPI support} { |
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231 | } |
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232 | |
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233 | livecheck.type regex |
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234 | livecheck.url ${homepage}/downloads/source-packages/abinit-1/releases/index.html |
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235 | livecheck.regex ABINIT (\[0-9.\]+) |
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236 | |
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