# -*- 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                octopus
version             12.1
revision            1
categories          science
platforms           darwin
license             GPL-2+
maintainers         {dstrubbe @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            https://octopus-code.org
master_sites        ${homepage}/download/${version}

checksums           rmd160  a44b0b1311950dc10cd07b4c0d62e0ea073bdc14 \
                    sha256  e2214e958f1e9631dbe6bf020c39f1fe4d71ab0b6118ea9bd8dc38f6d7a7959a \
                    size    59224351

compilers.choose    fc cc cxx
mpi.setup           require_fortran -g95 -clang -gfortran
#-clang33 -clang34 -clang38
# not clear if clang33 and clang34 work; clang38 gives cxx11 error as does default clang.
# clang fails in tests, relating to pseudopotentials and XML

# this incorrectly passes if libxc +gcc5, octopus +mpich, mpich-default +gcc49
compilers.enforce_fortran libxc4
compilers.enforce_some_fortran fftw-3

depends_lib         port:libxc4 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
configure.fcflags-append  -ffree-line-length-none

# gfortran -> gfortran5?

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

# avoid gcc10 compilation type mismatch errors in basic/io_binary_f_inc.F90
compilers.allow_arguments_mismatch yes

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

    if {![gcc_variant_isset]} {
        # needed for clang; clang_variant_isset would miss case of default clang compiler.
        configure.cxxflags-append "-std=c++11"
    }

    if {[gcc_variant_isset]} {
        # avoid BOZ literal constant error in math/fft.F90
        configure.fcflags-append "-fallow-invalid-boz"
    }

    # not necessary unless mixing clang++ and gfortran;
    # found automatically when using MPI wrappers
    if {![gcc_variant_isset] && ![mpi_variant_isset]} {
        configure.ldflags-append "-lc++"
    }
}

# 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 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
    mpi.enforce_variant     scalapack
}

# temporarily disabled: causing test failures where used.
#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}
#    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
    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}
    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 \
    description {Build with all available optional dependencies} { }

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

post-destroot {
    # FIXME upstream: shouldn't install this either
    delete ${destroot}${prefix}/include/yaml.h
}

livecheck.type      regex
livecheck.url       ${homepage}/wiki/Main_Page
livecheck.regex     (\[0-9.\]+)</a> released