# -*- 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
# $Id$

PortSystem          1.0
PortGroup           active_variants 1.1

name                octopus
version             4.1.0
categories          science
platforms           darwin
license             GPL-2+
maintainers         gmail.com:dstrubbe

description         A real-space (time-dependent) density-functional theory code.
long_description    Octopus is a scientific program aimed at ab initio virtual experimentation \
                    on a hopefully ever-increasing range of system types. \
                    Electrons are described quantum-mechanically within density-functional \
                    theory (DFT), in its time-dependent form (TDDFT) when doing simulations \
                    in time. Nuclei are described classically as point particles. Electron-nucleus \
                    interaction is described within the pseudopotential approximation.
homepage            http://www.tddft.org/programs/octopus
master_sites        ${homepage}/download/${version}

checksums           rmd160  636cf345f53a8d558a79258a257ed68a17488b76 \
                    sha256  e367b2e594d8344085c8c424c8a31b4a7210b80e83c2d331ee602cc6fc7c838a

depends_lib         port:atlas port:libxc port:fftw-3 port:gsl

configure.args      --with-libxc-prefix=${prefix} --with-blas=-lsatlas \
                    --disable-gdlib --without-sparskit --with-netcdf-prefix=no \
                    --with-etsf-io-prefix=no --with-berkeleygw-prefix=no \
                    --with-arpack=no --with-libfm=no --with-pfft-prefix=no \
                    --with-pspio-prefix=no --with-nfft=no --with-blacs=no \
                    --with-scalapack=no FCCPP="${configure.cc} -E -ansi" \
                    --enable-utils
# configure will find and use these other libraries unless they are explicitly disabled
configure.optflags  -O3

default_variants +newuoa
if {![variant_isset gcc46] && ![variant_isset gcc48] && ![variant_isset openmpi] && ![variant_isset mpich]} {
    default_variants    +gcc47
}

pre-fetch {
    set fortran unknown
    set fortrans { gcc42 gcc43 gcc44 gcc45 gcc46 gcc47 gcc48 g95 }

    foreach fc_name ${fortrans} {
        if { [variant_isset ${fc_name}] } {
            set fortran ${fc_name}
        } elseif { [variant_isset openmpi] } {
            if { [active_variants openmpi ${fc_name}] } { set fortran ${fc_name} }
        } elseif { [variant_isset mpich] } {
            if { [_portnameactive mpich] } {
                if { [active_variants mpich ${fc_name}] } { set fortran ${fc_name} }
            } elseif { [_portnameactive mpich-devel] } {
                if { [active_variants mpich-devel ${fc_name}] } { set fortran ${fc_name} }
            }
        }
    }

    if { ${fortran} == "unknown" } {
        if { [variant_isset openmpi] } {
            ui_error "Variant +openmpi requires openmpi to have been built with Fortran support."
            return -code error "Variant +openmpi requires openmpi to have been built with Fortran support."
        } elseif { [variant_isset mpich] } {
            ui_error "Variant +mpich requires mpich/mpich-devel to have been built with Fortran support."
            return -code error "Variant +mpich requires mpich/mpich-devel to have been built with Fortran support."
        } else {
            ui_error "Internal error: cannot determine Fortran compiler."
            return -code error "Internal error: cannot determine Fortran compiler."
        }
    }
    ui_msg "Fortran compiler is ${fortran}."

    if { ![active_variants libxc ${fortran}] } {
        ui_error "libxc must have been built with +${fortran}."
        return -code error "libxc must have been built with +${fortran}."
    }

    if { [variant_isset netcdf-fortran] } {
        if {![active_variants netcdf-fortran ${fortran}] } {
            ui_error "netcdf-fortran must have been built with +${fortran}."
            return -code error "netcdf-fortran must have been built with +${fortran}."
        }
    }

    if { [variant_isset etsf_io] } {
        if {![active_variants etsf_io ${fortran}] } {
            ui_error "etsf_io must have been built with +${fortran}."
            return -code error "etsf_io must have been built with +${fortran}."
        }
    }

    # use of the same Fortran compiler as the one being used here does not seem necessary
    set fftw_fortran no
    foreach fc_name ${fortrans} {
        if { [active_variants fftw-3 ${fc_name}] } { set fftw_fortran yes }
    }
    if { ${fftw_fortran} == "no" } {
        ui_error "fftw-3 must have been built with a Fortran variant"
        return -code error "fftw-3 must have been built with a Fortran variant"
    }
}

# More options that could be added:
# variants: berkeleygw, openmp, threads (for fftw, atlas?), scalapack, arpack
# no way to turn off PAPI.

# libxc does not have universal variant, so octopus cannot either
universal_variant   no

test.run            yes
test.target         check-full

variant gcc46 conflicts gcc47 gcc48 openmpi mpich description {Build with GCC 4.6} {
    configure.compiler  macports-gcc-4.6
}

variant gcc47 conflicts gcc46 gcc48 openmpi mpich description {Build with GCC 4.7} {
    configure.compiler  macports-gcc-4.7
}

variant gcc48 conflicts gcc46 gcc47 openmpi mpich description {Build with GCC 4.8} {
    configure.compiler  macports-gcc-4.8
}

variant openmpi conflicts gcc46 gcc47 gcc48 mpich description {Build with OpenMPI} {
    configure.cc           openmpicc
    configure.fc           openmpif90
    configure.args-delete  --disable-mpi
    # an in-place allreduce of lxyz_inv in mesh_init.F90 leads to zeroes afterwards with MPI2
    configure.args-append  --enable-mpi --without-external_zoltan --disable-mpi2
    depends_lib-append     port:openmpi
    test.env-append        MPIEXEC=${prefix}/bin/openmpiexec
}

variant mpich conflicts gcc46 gcc47 gcc48 openmpi description {Build with MPICH} {
    configure.cc           mpicc-mp
    configure.fc           mpif90-mp
    configure.args-delete  --disable-mpi
    configure.args-append  --enable-mpi --without-external_zoltan
    test.env-append        MPIEXEC=${prefix}/bin/mpiexec.hydra-mp
    depends_lib-append     path:bin/mpif90-mp:mpich-default
}

variant newuoa description {Build with internal newuoa library for optimal control} {
    configure.args-append --enable-newuoa
}

variant netcdf description {Build with support for NetCDF output} {
    configure.args-delete   --with-netcdf-prefix=no
    configure.args-append   --with-netcdf-prefix=${prefix}
    depends_lib-append      port:netcdf-fortran
    require_active_variants netcdf-fortran {} universal
}

variant etsf_io requires netcdf description {Build with support for ETSF_IO output} {
    configure.args-delete   --with-etsf-io-prefix=no
    configure.args-append   --with-etsf-io-prefix=${prefix}
    depends_lib-append      port:etsf_io
}

variant sparskit description {Build with support for SPARSKIT propagators} {
    configure.args-delete   --without-sparskit
    depends_lib-append      port:sparskit
}

variant gdlib description {Build with support for definition of domain by 2D image} {
    configure.args-delete   --disable-gdlib
    depends_lib-append      port:gd2
}

livecheck.type      regex
livecheck.url       ${homepage}/wiki/index.php/Main_Page
livecheck.regex     ${name} (\[0-9.\]+)