# -*- 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

name                octopus
version             4.1.2
revision            4
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  0ce62e38bed99e436b83489375fe55e53e64a538 \
                    sha256  c43ac301ff035caee667292841c5d9f166da986634cf2623e3f5a8aa86fe7a69

# dragonegg freezes when building; no acceptable way to set FCCPP for gcc5 or gcc6;
# clang versions are unnecessary and may cause FCCPP trouble too
mpi.setup           require_fortran -dragonegg -gcc5 -gcc6 -clang
compilers.enforce_fortran libxc

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 --enable-utils
# 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?

# Update test results for libxc 2.1.0 (distribution has results for libxc 2.0.0)
patchfiles          patch-testsuite-periodic_systems-07-tb09.test.diff \
                    patch-testsuite-functionals-03-xc.test.diff

pre-fetch {
    if {[fortran_active_variant_name fftw-3] eq ""} {
        ui_error "Install fftw-3 with a Fortran variant."
        return -code error "fftw-3 not installed with a Fortran variant."
    }
}

pre-configure {
    # note: from version 5.0 the configure script will handle this
    if {[variant_isset llvm]} {
        configure.args-append  FCCPP="${configure.cc} -x c -E -ansi"
    } elseif {[string match *cpp-mp-* ${configure.cpp}]} {
        # gcc's cpp will not accept the -E flag
        configure.args-append  FCCPP="${configure.cpp} -ansi"
    } else {
        # clang
        configure.args-append  FCCPP="${configure.cc} -E -ansi"        
    }
}

if {[mpi_variant_isset]} {
    configure.args-delete  --disable-mpi
    configure.args-append  --enable-mpi --without-external_zoltan
}

# More options that could be added:
# variants: berkeleygw, openmp, threads (for fftw, atlas?), 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

pre-test {
    if {[mpi_variant_isset]} {
        test.env-append MPIEXEC=${prefix}/bin/${mpi.exec}
    }
    if {[variant_isset openmpi] || [variant_isset openmpi-devel]} {
        ui_msg "Note: Test with OpenMPI may hang after periodic_systems/03-sodium_chain.02-ground_state_disp.inp."
        ui_msg "This does not seem necessarily to indicate a problem with the build."
    }
}

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
    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
    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} {
    configure.args-delete   --with-blacs=no
    configure.args-delete   --with-scalapack=no
    configure.args-append   --with-blacs=-lscalapack
    depends_lib-append      port:scalapack

    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.
    mpi.enforce_variant     scalapack
}

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