# -*- 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           mpi 1.0
PortGroup           linear_algebra 1.0

name                octopus
version             6.0
categories          science
platforms           darwin
license             GPL-2+
maintainers         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  24d568fcf3429cdf3cc3556594b5f8087fd38c7f \
                    sha256  4a802ee86c1e06846aa7fa317bd2216c6170871632c9e03d020d7970a08a8198

# clang38: errors on operate.o
compiler.blacklist  macports-clang-3.8

# clang versions are unnecessary
# dragonegg34-gcc46 segfaults on varia.c
mpi.setup           require_fortran -dragonegg34 -clang

# this incorrectly passes if libxc +gcc5, octopus +mpich, mpich-default +gcc49
compilers.enforce_fortran libxc
compilers.enforce_some_fortran fftw-3

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

configure.args      --with-libxc-prefix=${prefix} --with-fftw-prefix=${prefix} \
                    --disable-gdlib --without-sparskit --with-netcdf-prefix=no \
                    --with-etsf-io-prefix=no --with-berkeleygw-prefix=no \
                    --with-arpack=no --with-parpack=no --with-feast=no \
                    --with-isf-prefix=no --with-pnfft-prefix=no --with-metis-prefix=no \
                    --with-parmetis-prefix=no --with-libfm=no --with-pfft-prefix=no \
                    --with-pspio-prefix=no --with-nfft=no --with-blacs=no \
                    --with-scalapack=no
# configure will find and use these other libraries unless they are explicitly disabled
configure.optflags  -O3

default_variants +newuoa

# FIXME: does fortran default variant not happen in time to make fftw-3 get
# installed +gcc48?
# gfortran -> gfortran5?

if {[mpi_variant_isset]} {
    configure.args-delete  --disable-mpi
    configure.args-append  --enable-mpi
}

pre-configure {
    configure.args-append --with-blas="-L${prefix}/lib ${linalglib}"
}

# no way to turn off PAPI, but there is no port for this anyway.

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

test.run            yes
test.target         check

pre-test {
    if {[mpi_variant_isset]} {
        test.env-append MPIEXEC=${prefix}/bin/${mpi.exec}
    }

    # test infrastructure uses /bin/ps for job parallelism which is forbidden by sandboxing
    append portsandbox_profile " (allow process-exec (literal \"/bin/ps\") (with no-profile))"
}

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

variant threads description {Build with OpenMP and threaded libraries} {
    configure.args-append --enable-openmp
}

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
    compilers.enforce_fortran netcdf-fortran
}

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
    compilers.enforce_fortran etsf_io
}

variant sparskit description {Build with support for SPARSKIT propagators} {
    configure.args-delete   --without-sparskit
    configure.args-append   --with-sparskit=${prefix}/lib/libskit.a
    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
}

variant scalapack description {Build with ScaLAPACK for parallel linear algebra} {
    configure.args-delete   --with-blacs=no
    configure.args-delete   --with-scalapack=no
    configure.args-append   --with-blacs=${prefix}/lib/libscalapack.dylib
    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.setup               require
    # FIXME: this unnecessarily enforces scalapack had same C compiler as we are using.
    # also, if +scalapack but no MPI is used, an internal error from active_variants
    # is produced rather than saying you need MPI or just adding it to variants as intended.
    # Error: active_variants: Error: invalid port depspec ''
    # Error:   expecting either: port or (bin|lib|path):foo:port
    mpi.enforce_variant     scalapack
}

variant pfft description {Build with PFFT} {
    depends_lib-append      port:pfft
    configure.args-delete   --with-pfft-prefix=no
    configure.args-append   --with-pfft-prefix=${prefix} --with-mpifftw-prefix=${prefix}

    if {![mpi_variant_isset]} {
        ui_error "+pfft requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
        return -code error "+pfft requires an MPI variant."
    }
    mpi.enforce_variant     pfft
}

variant arpack description {Build with ARPACK for complex-scaling calculations} {
    depends_lib-append      port:arpack
    configure.args-delete   --with-arpack=no
    configure.args-append   --with-arpack=${prefix}/lib/libarpack.dylib
}

variant parpack requires arpack description {Build with PARPACK for complex-scaling calculations} {
    configure.args-delete   --with-parpack=no
    configure.args-append   --with-parpack=${prefix}/lib/libparpack.dylib

    if {![mpi_variant_isset]} {
        ui_error "+parpack requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
        return -code error "+parpack requires an MPI variant."
    }
    mpi.enforce_variant     parpack
}

# there is not much value in having a stand-alone metis variant, since it is a built-in library in octopus
variant parmetis description {Build with ParMETIS for parallel domain decomposition calculation} {
    depends_lib-append      port:parmetis
    require_active_variants metis single
    configure.args-delete   --with-metis-prefix=no
    configure.args-delete   --with-parmetis-prefix=no
    configure.args-append   --with-metis-prefix=${prefix} --with-parmetis-prefix=${prefix}

    if {![mpi_variant_isset]} {
        ui_error "+parmetis requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
        return -code error "+parmetis requires an MPI variant."
    }
    mpi.enforce_variant     parmetis
}

variant berkeleygw description {Build with BerkeleyGW output support} {
    depends_lib-append      port:berkeleygw
    configure.args-delete   --with-berkeleygw-prefix=no
    configure.args-append   --with-berkeleygw-prefix=${prefix}
    compilers.enforce_fortran berkeleygw
    # FIXME: actually, it is ok if berkeleygw does not have MPI and Octopus does
    mpi.enforce_variant     berkeleygw
}

variant everything_serial requires arpack etsf_io netcdf sparskit gdlib berkeleygw \
    description {Build with all available serial optional dependencies} { }

variant everything requires everything_serial parpack scalapack parmetis pfft \
    description {Build with all available optional dependencies} { }

variant maxdim4 description {Build with support for 4D calculations} {
    configure.args-append  --with-max-dim=4
}

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