casa-mp-base
Public
Commits
David Strubbe authored a99dfed4e18
| 1 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 |
| 2 2 | |
| 3 3 | PortSystem 1.0 |
| 4 4 | PortGroup mpi 1.0 |
| 5 5 | PortGroup linear_algebra 1.0 |
| 6 6 | |
| 7 7 | name abinit |
| 8 - | version 8.8.3 |
| 9 - | revision 1 |
| 8 + | version 8.10.2 |
| 10 9 | categories science |
| 11 10 | platforms darwin |
| 12 11 | license GPL-3 |
| 13 12 | maintainers gmail.com:cram5431 \ |
| 14 13 | openmaintainer |
| 15 14 | |
| 16 15 | description Full-featured atomic-scale first-principles simulation software |
| 17 16 | |
| 18 17 | long_description ABINIT is a package whose main program allows one to find the total energy, \ |
| 19 18 | charge density and electronic structure of systems made of electrons and nuclei \ |
| 25 24 | based on Density-Functional Perturbation Theory, and many more properties. \ |
| 26 25 | Excited states can be computed within the Many-Body Perturbation Theory \ |
| 27 26 | (the GW approximation and the Bethe-Salpeter equation), and \ |
| 28 27 | Time-Dependent Density Functional Theory (for molecules). \ |
| 29 28 | In addition to the main ABINIT code, different utility programs are provided. \ |
| 30 29 | ABINIT is a project that favours development and collaboration. |
| 31 30 | |
| 32 31 | homepage https://www.abinit.org |
| 33 32 | master_sites ${homepage}/sites/default/files/packages |
| 34 33 | |
| 35 - | checksums rmd160 575f25a1853a6974caff1422747130a2323003a3 \ |
| 36 - | sha256 cceb397d1c8b81dc616e65bfb2986a8a1764e59be98e3c887b0392dfba0d4652 \ |
| 37 - | size 82567680 |
| 34 + | checksums rmd160 b47a865dc6a321ea5b66e4df4173f2ce93dacbe1 \ |
| 35 + | sha256 4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73 \ |
| 36 + | size 88370836 |
| 37 + | |
| 38 38 | |
| 39 39 | compilers.choose cc cxx fc |
| 40 40 | # g95 is no longer supported by abinit |
| 41 41 | mpi.setup default require_fortran -g95 |
| 42 42 | |
| 43 43 | configure.args-append --enable-gw-dpc |
| 44 44 | configure.fcflags-append -ffree-line-length-none |
| 45 45 | configure.optflags -O3 |
| 46 46 | |
| 47 47 | use_parallel_build yes |
| 110 110 | |
| 111 111 | #universal variant not allowed for libxc |
| 112 112 | universal_variant no |
| 113 113 | |
| 114 114 | test.run yes |
| 115 115 | test.cmd tests/runtests.py |
| 116 116 | # args -t0 for no timeout since it cannot be found anyway; or: set depends_build-append port:timeout |
| 117 117 | test.target built-in fast tutorespfn tutorial unitary |
| 118 118 | #test.target built-in fast tutorespfn tutorial unitary v1 v2 v3 v4 v5 v6 v67mbpt v7 |
| 119 119 | |
| 120 - | # for +scalapack +atlas -libxc: |
| 121 - | # hang in test [v2][t79]. |
| 122 - | # :info:test [tutorial][tspin_6][np=1]: failed: absolute error 2.7e-08 > 2.5e-08 |
| 123 - | |
| 124 120 | # other config options to add: |
| 125 121 | # --enable-mpi-inplace |
| 126 - | # --with-atompaw-libs; --with-atompaw-incs |
| 127 122 | |
| 128 123 | pre-test { |
| 129 124 | if {[mpi_variant_isset]} { |
| 130 125 | test.target-append paral mpiio tutoparal |
| 131 126 | reinplace "s|mpirun -np|${mpi.exec} -np|" ${worksrcpath}/tests/pymods/jobrunner.py |
| 132 127 | test.args-append -n 1 |
| 133 128 | } else { |
| 134 129 | test.target-append seq |
| 135 130 | } |
| 136 131 | } |
| 166 161 | depends_lib-append port:netcdf-fortran |
| 167 162 | compilers.enforce_fortran netcdf-fortran |
| 168 163 | configure.args-append --with-netcdf-incs="-I${prefix}/include" |
| 169 164 | configure.args-append --with-netcdf-libs="-L${prefix}/lib -lnetcdf -lnetcdff" |
| 170 165 | # check compatibility with MPI? |
| 171 166 | } |
| 172 167 | |
| 173 168 | # add support for gsl, yaml? |
| 174 169 | |
| 175 170 | variant libxc description {Build with support for libXC exchange-correlation library} { |
| 176 - | # configure explicitly forbids libxc > 4.0.0 for some reason |
| 171 + | # configure says Fortran support doesn't work for libxc > 4.0.0 for some reason |
| 177 172 | depends_lib-append port:libxc |
| 178 173 | compilers.enforce_fortran libxc |
| 179 174 | configure.args-append --with-libxc-incs="-I${prefix}/include" |
| 180 175 | configure.args-append --with-libxc-libs="-L${prefix}/lib -lxc -lxcf90" |
| 181 176 | test.target-append libxc |
| 182 177 | } |
| 183 178 | |
| 184 179 | variant scalapack description {Build with ScaLAPACK for parallel linear algebra} { |
| 185 180 | depends_lib-append port:scalapack |
| 186 181 | |
| 187 182 | if {![mpi_variant_isset]} { |
| 188 183 | ui_error "+scalapack requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel." |
| 189 184 | return -code error "+scalapack requires an MPI variant." |
| 190 185 | } |
| 191 186 | |
| 192 - | mpi.setup require |
| 193 187 | mpi.enforce_variant scalapack |
| 194 188 | } |
| 195 189 | |
| 196 190 | variant wannier90 description {Build with support for Wannier90} { |
| 197 191 | depends_lib-append port:wannier90 |
| 198 192 | test.target-append wannier90 tutoplugs vdwxc |
| 199 193 | } |
| 194 + | # tests fail: [wannier90][t00][np=1]: fldiff.pl fatal error |
| 200 195 | |
| 201 196 | # FIXME: the code's build system will download BigDFT itself, which is contrary to the |
| 202 197 | # way MacPorts should work. Make a bigdft port to support this. |
| 203 198 | # There is an error compiling anyway, which could be fixed with a patch, |
| 204 199 | # but it is unpatchable since the download occurs after the patch phase. |
| 205 200 | |
| 206 201 | #variant bigdft description {Build with support for the wavelet BigDFT library} { |
| 207 202 | # avoid this error (and equivalent with OpenCL) |
| 208 203 | # :info:build ar cru libCUDA.a |
| 209 204 | # :info:build ar: no archive members specified |
| 210 205 | # patchfiles-append patch-fallbacks-sources-bigdft-1.7.0.93-src-Makefile.in.diff |
| 211 206 | #} |
| 212 207 | |
| 213 208 | # FIXME: same problem as for BigDFT, it gets downloaded. Make a separate port. |
| 214 209 | #variant atompaw description {Build including AtomPAW atomic dataset generator} { |
| 210 + | # depends_lib-append port:atompaw |
| 211 + | # configure.args-append --enable-atompaw --with-atompaw-bins=${prefix} --with-atompaw-incs=-I${prefix} --with-atompaw-libs=-L${prefix} |
| 212 + | # test.target-append atompaw |
| 215 213 | #} |
| 216 214 | |
| 217 215 | livecheck.type regex |
| 218 216 | livecheck.url ${homepage}/packages |
| 219 217 | livecheck.regex ABINIT v (\[0-9.\]+) |