| 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 7.6.2 |
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| 10 | categories science |
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| 11 | platforms darwin |
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| 12 | license GPL-3 |
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| 13 | maintainers gmail.com:cram5431 \ |
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| 14 | openmaintainer |
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| 15 | |
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| 16 | description Full-featured atomic-scale first-principles simulation software |
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| 17 | |
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| 18 | long_description ABINIT is a package whose main program allows one to find the total energy, \ |
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| 19 | charge density and electronic structure of systems made of electrons and nuclei \ |
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| 20 | (molecules and periodic solids) within Density Functional Theory (DFT), \ |
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| 21 | using pseudopotentials and a planewave or wavelet basis. \ |
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| 22 | ABINIT also includes options to optimize the geometry according to the DFT forces \ |
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| 23 | and stresses, or to perform molecular dynamics simulations using these forces, \ |
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| 24 | or to generate dynamical matrices, Born effective charges, and dielectric tensors, \ |
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| 25 | based on Density-Functional Perturbation Theory, and many more properties. \ |
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| 26 | Excited states can be computed within the Many-Body Perturbation Theory \ |
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| 27 | (the GW approximation and the Bethe-Salpeter equation), and \ |
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| 28 | Time-Dependent Density Functional Theory (for molecules). \ |
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| 29 | In addition to the main ABINIT code, different utility programs are provided. \ |
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| 30 | ABINIT is a project that favours development and collaboration. |
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| 31 | |
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| 32 | homepage http://www.abinit.org |
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| 33 | master_sites http://ftp.abinit.org/ |
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| 34 | |
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| 35 | checksums rmd160 07fd2c968a251635d03d57b244516409845637bc \ |
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| 36 | sha256 79645461f7611aaf007bcddb662d21a042c64ac4085d14057387f036f9dae2c5 |
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| 37 | |
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| 38 | #Restrict to gcc/clang because of dependencies |
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| 39 | compilers.choose fc cc cxx cpp |
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| 40 | compilers.setup -clang -dragonegg -llvm |
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| 41 | mpi.setup |
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| 42 | |
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| 43 | depends_lib port:atlas |
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| 44 | |
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| 45 | configure.args --with-linalg-flavor="atlas" --enable-gw-dpc |
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| 46 | configure.optflags -O3 |
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| 47 | |
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| 48 | #Workaround to bypass "newline" CPP macros not expanding correctly (v7.6.2 only) |
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| 49 | configure.fcflags-append -DHAVE_FC_LONG_LINES -ffree-line-length-none |
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| 50 | |
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| 51 | build.cmd make |
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| 52 | build.target multi multi_nprocs=4 |
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| 53 | use_parallel_build no |
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| 54 | |
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| 55 | default_variants +etsf_io +libxc +wannier90 |
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| 56 | |
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| 57 | #Select mpi/gcc default |
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| 58 | set current_mpi "none" |
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| 59 | if { ![variant_isset no_mpi] } { |
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| 60 | if { [mpi_variant_isset] } { |
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| 61 | set current_mpi [mpi_variant_name] |
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| 62 | } else { |
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| 63 | if {![catch {set current_mpi [file link ${prefix}/etc/select/mpi/current]}]} { |
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| 64 | if { ${current_mpi} eq "base" } { set current_mpi "none" } |
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| 65 | } |
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| 66 | if { ${current_mpi} eq "none"} { |
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| 67 | default_variants-append +mpich |
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| 68 | } |
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| 69 | } |
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| 70 | } else { |
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| 71 | default_variants-append +gcc48 |
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| 72 | } |
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| 73 | |
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| 74 | pre-fetch { |
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| 75 | if { [variant_isset libxc] } { |
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| 76 | if { ![active_variants libxc [c_variant_name]] } { |
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| 77 | ui_error "\nlibxc must have been built with +[c_variant_name]\n" |
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| 78 | return -code error "libxc must have been built with +[c_variant_name]" |
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| 79 | } |
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| 80 | } |
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| 81 | if { [variant_isset netcdf] } { |
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| 82 | if {![active_variants netcdf-fortran [c_variant_name]] } { |
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| 83 | ui_error "\nnetcdf-fortran must have been built with +[c_variant_name]\n" |
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| 84 | return -code error "netcdf-fortran must have been built with +[c_variant_name]" |
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| 85 | } |
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| 86 | } |
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| 87 | if { [variant_isset etsf_io] } { |
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| 88 | if {![active_variants etsf_io [fortran_variant_name]] } { |
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| 89 | ui_error "\netsf_io must have been built with +[fortran_variant_name]\n" |
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| 90 | return -code error "etsf_io must have been built with +[fortran_variant_name]" |
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| 91 | } |
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| 92 | } |
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| 93 | if { [variant_isset fftw3] } { |
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| 94 | if {![active_variants fftw-3 gfortran] || \ |
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| 95 | ![active_variants fftw-3-single gfortran]} { |
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| 96 | ui_error "\nfftw-3 and nfftw-3-single must have been built with +gfortran:" |
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| 97 | ui_error "This can be achieved by : sudo port -f install fftw-3-single +gfortran\n" |
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| 98 | return -code error "fftw-3/fftw-3-single must have been built with +gfortran" |
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| 99 | } |
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| 100 | } |
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| 101 | } |
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| 102 | |
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| 103 | pre-configure { |
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| 104 | if { [variant_isset etsf_io] } { |
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| 105 | configure.args-append --with-trio-flavor="netcdf+etsf_io" |
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| 106 | } elseif { [variant_isset netcdf] } { |
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| 107 | configure.args-append --with-trio-flavor="netcdf" |
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| 108 | } else { |
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| 109 | configure.args-append --with-trio-flavor="none" |
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| 110 | } |
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| 111 | |
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| 112 | set dft-flavor "none" |
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| 113 | if { [variant_isset libxc] } { |
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| 114 | if { ${dft-flavor} eq "none" } { |
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| 115 | set dft-flavor "libxc" |
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| 116 | } else { |
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| 117 | set dft-flavor ${dft-flavor}"+libxc" |
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| 118 | } |
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| 119 | } |
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| 120 | if { [variant_isset wannier90] } { |
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| 121 | if { ${dft-flavor} eq "none" } { |
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| 122 | set dft-flavor "wannier90" |
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| 123 | } else { |
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| 124 | set dft-flavor ${dft-flavor}"+wannier90" |
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| 125 | } |
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| 126 | } |
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| 127 | if { [variant_isset bigdft] } { |
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| 128 | if { ${dft-flavor} eq "none" } { |
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| 129 | set dft-flavor "bigdft" |
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| 130 | } else { |
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| 131 | set dft-flavor ${dft-flavor}"+bigdft" |
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| 132 | } |
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| 133 | } |
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| 134 | if { [variant_isset atompaw] } { |
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| 135 | if { ${dft-flavor} eq "none" } { |
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| 136 | set dft-flavor "atompaw" |
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| 137 | } else { |
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| 138 | set dft-flavor ${dft-flavor}"+atompaw" |
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| 139 | } |
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| 140 | } |
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| 141 | configure.args-append --with-dft-flavor="${dft-flavor}" |
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| 142 | |
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| 143 | configure.args-append FCCPP="${configure.cpp} -ansi" |
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| 144 | |
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| 145 | if { ${current_mpi} ne "none"} { |
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| 146 | configure.args-append --enable-mpi="yes" --enable-mpi-io="yes" |
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| 147 | if {[string match *openmpi* ${current_mpi}]} { |
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| 148 | configure.args-append --with-mpi-level="1" |
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| 149 | } |
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| 150 | if { ![mpi_variant_isset] } { |
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| 151 | configure.fc ${mpi.fc} |
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| 152 | configure.cc ${mpi.cc} |
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| 153 | configure.cxx ${mpi.cxx} |
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| 154 | } |
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| 155 | if { ${mpi.exec} ne "" } { |
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| 156 | configure.args-append MPI_RUNNER=${mpi.exec} |
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| 157 | test.env-append MPIEXEC=${mpi.exec} |
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| 158 | } |
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| 159 | } else { |
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| 160 | configure.args-append --enable-mpi="no" --enable-mpi-io="no" |
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| 161 | } |
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| 162 | } |
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| 163 | |
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| 164 | destroot { |
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| 165 | xinstall -W ${worksrcpath}/src/98_main \ |
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| 166 | abinit aim anaddb band2eps bsepostproc conducti cut3d \ |
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| 167 | fftprof ioprof kss2wfk lapackprof lwf macroave mrgddb \ |
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| 168 | mrggkk mrgscr optic ujdet vdw_kernelgen \ |
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| 169 | ${destroot}${prefix}/bin |
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| 170 | if { [variant_isset atompaw] } { |
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| 171 | xinstall -W ${worksrcpath}/fallbacks/exports/bin \ |
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| 172 | atompaw-abinit ${destroot}${prefix}/bin |
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| 173 | } |
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| 174 | } |
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| 175 | |
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| 176 | #universal variant not allowed for libxc/etsf_io |
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| 177 | universal_variant no |
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| 178 | |
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| 179 | test.run yes |
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| 180 | test.target check-full |
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| 181 | |
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| 182 | variant fftw3 description {Build with support for fftw-3 FFT library} { |
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| 183 | depends_lib-append port:fftw-3 |
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| 184 | depends_lib-append port:fftw-3-single |
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| 185 | # require_active_variants fftw-3 gfortran |
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| 186 | # require_active_variants fftw-3-single gfortran |
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| 187 | if { [variant_isset threads] } { |
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| 188 | configure.args-append --with-fft-flavor="fftw3-threads" |
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| 189 | configure.args-append --with-fft-libs="-lfftw3_threads -lfftw3 -lfftw3f" |
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| 190 | } else { |
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| 191 | configure.args-append --with-fft-flavor="fftw3" |
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| 192 | configure.args-append --with-fft-libs="-lfftw3 -lfftw3f" |
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| 193 | } |
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| 194 | } |
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| 195 | |
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| 196 | variant threads description {Build with support for multi-thread support (openMP)} { |
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| 197 | configure.args-append --enable-openmp |
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| 198 | configure.fcflags-append -fopenmp |
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| 199 | configure.args-append --with-linalg-libs="-L"${prefix}"/lib -ltatlas" |
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| 200 | configure.args-append --with-linalg-incs="-I"${prefix}"/include" |
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| 201 | } |
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| 202 | |
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| 203 | variant netcdf description {Build with support for NetCDF transferable I/O} { |
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| 204 | depends_lib-append port:netcdf-fortran |
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| 205 | configure.args-append --with-netcdf-incs="-I"${prefix}"/include" |
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| 206 | configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff" |
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| 207 | } |
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| 208 | |
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| 209 | variant etsf_io description {Build with support for ETSF_IO transferable I/O} { |
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| 210 | depends_lib-append port:etsf_io |
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| 211 | configure.args-append --with-etsf-io-incs="-I"${prefix}"/include/gcc" |
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| 212 | configure.args-append --with-netcdf-incs="-I"${prefix}"/include" |
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| 213 | configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff" |
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| 214 | } |
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| 215 | |
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| 216 | variant libxc description {Build with support for libXC exchange-correlation library} { |
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| 217 | depends_lib-append port:libxc |
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| 218 | configure.args-append --with-libxc-incs="-I"${prefix}"/include" |
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| 219 | } |
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| 220 | |
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| 221 | variant wannier90 description {Build with support for Wannier90} { |
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| 222 | depends_lib-append port:wannier90 |
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| 223 | } |
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| 224 | |
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| 225 | variant bigdft description {Build with support for the wavelet BigDFT library} { |
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| 226 | # Patch bigdft-abi-1.0.4 (missing config.sub and config.guess) |
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| 227 | patchfiles-append patch-bigdft-config.diff |
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| 228 | } |
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| 229 | |
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| 230 | variant atompaw description {Build including AtomPAW atomic dataset generator} { |
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| 231 | } |
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| 232 | |
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| 233 | variant no_mpi conflicts mpich mpich_devel openmpi openmpi_devel description {Build without MPI support} { |
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| 234 | } |
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| 235 | |
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| 236 | livecheck.type regex |
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| 237 | livecheck.url ${homepage}/downloads/source-packages/abinit-1/releases/index.html |
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| 238 | livecheck.regex ABINIT (\[0-9.\]+) |
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| 239 | |
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