casa-mp-base

# -*- 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

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PortSystem          1.0

PortGroup           mpi 1.0

PortGroup           linear_algebra 1.0

​

name                octopus

version             7.2

revision            1

categories          science

platforms           darwin

license             GPL-2+

maintainers         {dstrubbe @dstrubbe}

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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  695a22404ab2ce0efbd5555be1077f61ff0d430c \

                    sha256  f5589f14ff30d5a960af697fb4ab71daf4f3e2d19dd6e5229cd2b62f0eaeff0f

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# clang38: errors on operate.o

compiler.blacklist  macports-clang-3.8

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# clang versions are unnecessary

mpi.setup           require_fortran -clang

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# this incorrectly passes if libxc +gcc5, octopus +mpich, mpich-default +gcc49

compilers.enforce_fortran libxc

compilers.enforce_some_fortran fftw-3

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

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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

​

# 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

}

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pre-configure {

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

​

    # not necessary unless mixing clang++ and gfortran;

    # found automatically when using MPI wrappers

    if {![gcc_variant_isset] && ![mpi_variant_isset]} {

        configure.ldflags-append "-lc++"

    }

}

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# libxc does not have universal variant, so octopus cannot either

universal_variant   no

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test.run            yes

test.target         check

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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))"

}

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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}