# -*- 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 PortSystem 1.0 PortGroup mpi 1.0 PortGroup linear_algebra 1.0 name abinit version 9.2.2 revision 7 categories science platforms darwin license GPL-3 maintainers {gmail.com:cram5431 @mtorrent} \ openmaintainer description Full-featured atomic-scale first-principles simulation software long_description ABINIT is a package whose main program allows one to find the total energy, \ charge density and electronic structure of systems made of electrons and nuclei \ (molecules and periodic solids) within Density Functional Theory (DFT), \ using pseudopotentials and a planewave or wavelet basis. \ ABINIT also includes options to optimize the geometry according to the DFT forces \ and stresses, or to perform molecular dynamics simulations using these forces, \ or to generate dynamical matrices, Born effective charges, and dielectric tensors, \ based on Density-Functional Perturbation Theory, and many more properties. \ Excited states can be computed within the Many-Body Perturbation Theory \ (the GW approximation and the Bethe-Salpeter equation), and \ Time-Dependent Density Functional Theory (for molecules). \ In addition to the main ABINIT code, different utility programs are provided. \ ABINIT is a project that favours development and collaboration. homepage https://www.abinit.org master_sites ${homepage}/sites/default/files/packages checksums rmd160 675cf2df645175b0b054bde9ab030b038d526f9c \ sha256 4999d48ed20655af7ee4015dc79fe5363db494eb330e71aeacb11870135fa95d \ size 96751216 compilers.choose cc cxx fc compilers.allow_arguments_mismatch yes # g95 is no longer supported by abinit mpi.setup default require_fortran -g95 configure.args-append --enable-gw-dpc configure.fcflags-append -ffree-line-length-none configure.optflags -O3 depends_lib-append port:libxc4 port:hdf5 compilers.enforce_fortran libxc4 hdf5 configure.args-append --with-libxc="${prefix}" --with-hdf5="${prefix}" mpi.enforce_variant hdf5 depends_lib-append port:netcdf-fortran compilers.enforce_fortran netcdf-fortran configure.args-append --with-netcdf="${prefix}" --with-netcdf-fortran="${prefix}" # check compatibility with MPI? not needed use_parallel_build yes # We do not need to use ABINIT's own approach to parallel builds, which only is relevant if # the "fallbacks" are used, namely if we asked for libxc, wannier90, etc. support # but did not provide the libraries. That situation should never happen for this port. #build.target multi multi_nprocs=4 pre-configure { # enable LibPAW, PFFT? if { [variant_isset atlas] } { set linalg-flavor atlas } elseif { [variant_isset openblas] } { set linalg-flavor openblas } else { set linalg-flavor netlib } if { [variant_isset scalapack] } { set linalglib "${linalglib} -lscalapack" } configure.args-append --with-linalg-flavor="${linalg-flavor}" LINALG_LIBS="${linalglib}" } # install binaries and pkgconfig but not the very large number of test files destroot.target install-exec install-data-local #universal variant not allowed for libxc universal_variant no test.run yes test.cmd tests/runtests.py -j ${build.jobs} # args -t0 for no timeout since it cannot be found anyway; or: set depends_test-append port:timeout test.target libxc built-in fast tutorespfn tutorial unitary #test.target built-in fast tutorespfn tutorial unitary v1 v2 v3 v4 v5 v6 v67mbpt v7 depends_test-append port:py27-pandas pre-test { if {[mpi_variant_isset]} { test.target-append paral mpiio tutoparal reinplace "s|mpirun -np|${mpi.exec} -np|" ${worksrcpath}/tests/pymods/jobrunner.py test.args-append -n 1 } else { test.target-append seq test.args-append -j ${build.jobs} } } pre-configure { configure.args-append FCCPP="${configure.cc} -E -ansi" if {[mpi_variant_isset]} { configure.args-append --with-mpi --enable-mpi-io="yes" --enable-mpi-inplace # causes compilation error in m_profiling_abi.F90 related to MPI_COMM_WORLD # This looks like a possible mistake in not including the mpi module # configure.args-append --with-mpi-level=3 } else { configure.args-append --without-mpi } } variant fftw3 description {Build with support for fftw-3 FFT library} { depends_lib-append port:fftw-3 port:fftw-3-single compilers.enforce_some_fortran fftw-3 fftw-3-single configure.args-append --with-fft-flavor="fftw3" configure.args-append FFTW3_LIBS="-L${prefix} -lfftw3 -lfftw3f" } # the fftw-3 port always provides the threaded library variant fftw3 description {Build with support for (threaded) fftw-3 FFT library} { depends_lib-append port:fftw-3 port:fftw-3-single compilers.enforce_some_fortran fftw-3 fftw-3-single configure.args-append --with-fft-flavor="fftw3-threads" configure.args-append FFTW3_LIBS="-L${prefix} -lfftw3 -lfftw3f -lfftw3_threads" } variant threads description {Build with support for OpenMP threads} { configure.args-append --enable-openmp configure.fcflags-append -fopenmp } # add support for gsl, yaml? variant scalapack description {Build with ScaLAPACK for parallel linear algebra} { depends_lib-append port:scalapack if {![mpi_variant_isset]} { ui_error "+scalapack requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel." return -code error "+scalapack requires an MPI variant." } mpi.enforce_variant scalapack } variant wannier90 description {Build with support for Wannier90} { configure.args-append --with-wannier90 WANNIER90_LIBS="-lwannier" depends_lib-append port:wannier90 test.target-append wannier90 tutoplugs vdwxc } # FIXME: the code's build system will download BigDFT itself, which is contrary to the # way MacPorts should work. Make a bigdft port to support this. # There is an error compiling anyway, which could be fixed with a patch, # but it is unpatchable since the download occurs after the patch phase. #variant bigdft description {Build with support for the wavelet BigDFT library} { # avoid this error (and equivalent with OpenCL) # :info:build ar cru libCUDA.a # :info:build ar: no archive members specified # patchfiles-append patch-fallbacks-sources-bigdft-1.7.0.93-src-Makefile.in.diff #} # FIXME: same problem as for BigDFT, it gets downloaded. Make a separate port. #variant atompaw description {Build including AtomPAW atomic dataset generator} { # depends_lib-append port:atompaw # configure.args-append --enable-atompaw --with-atompaw-bins=${prefix} --with-atompaw-incs=-I${prefix} --with-atompaw-libs=-L${prefix} # test.target-append atompaw #} livecheck.type regex livecheck.url ${homepage}/packages livecheck.regex ABINIT v (\[0-9.\]+)