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               compiler_blacklist_versions 1.0

PortGroup               cmake 1.0

PortGroup               mpi 1.0

PortGroup               github 1.0

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cmake.out_of_source     yes

name                    apbs

​

categories              science

license                 BSD

maintainers             {gmail.com:howarth.at.macports @jwhowarth} openmaintainer

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description             Adaptive Poisson-Boltzmann Solver

long_description        APBS is a software package for the numerical \

                        solution of the Poisson-Boltzmann equation, \

                        a popular continuum model for describing \

                        electrostatic interactions between molecular \

                        solutes over a wide range of length scales.

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platforms               darwin

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github.setup            Electrostatics apbs-pdb2pqr d4e78c62e6a07f92c26924318d83a159fa6af063

version                 1.4.1

homepage                http://www.poissonboltzmann.org

worksrcdir              ${worksrcdir}/apbs

revision                4

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checksums               rmd160  5c4d583e12deb3fbc2b5a8031882311cbfd22c7e \

                        sha256  f98ce6a51d8f813e1b4fa626c054ddbf7a985403ca30f890733cb1abf2bd6e05

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depends_lib             port:maloc \

                        port:readline

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# dependencies are not managed correctly within this code, so errors such as from -lapbs_geoflow might occur

# how to solve: first 'make apbs_geoflow', then 'make all'

use_parallel_build no

​

configure.optflags      -O3 -ffast-math

configure.args-append   -DENABLE_OPENMP:BOOL=OFF \

                        -DENABLE_BEM=OFF \

                        -DCMAKE_C_COMPILER_ARG1:STRING="-I${worksrcpath}/include ${configure.cflags}" \

                        -DCMAKE_CXX_COMPILER_ARG1:STRING="-I${worksrcpath}/include ${configure.cxxflags} -stdlib=libc++"

​

# otherwise obsolete subport installation will fail on patch phase and not get to pre-configure error about replacement

if {${subport} eq ${name}} {

    patchfiles              patch-CMakeLists.txt.diff patch-Eigen-include-path.diff patch-contrib-tabipb-CMakeLists.txt.diff patch-pbsolvercz.cpp.diff

    if {[mpi_variant_isset]} {

        patchfiles-append   patch-tests-apbs_tester.py.diff

    }

}

​

test.run  yes

test {

    ln ${worksrcpath}/tools/manip/inputgen.py ${worksrcpath}/tests/

    ln ${worksrcpath}/tools/manip/psize.py    ${worksrcpath}/tests/

​

    if {[mpi_variant_isset]} {

        if {![catch {sysctl hw.ncpu} result]} {

            set njobs $result

        } else {

            set njobs 1

        }

        reinplace "s|mpiexec|\"${mpi.exec}\", \"-n\", \"${njobs}\"|" ${worksrcpath}/tests/apbs_tester.py

        ui_msg "Running testsuite with $njobs jobs in parallel"

    }

    system -W ${worksrcpath}/tests "python apbs_tester.py"

    system -W ${worksrcpath}/tests "cat test.log"

    system -W ${worksrcpath}/tests "if grep FAILED test.log; then echo \"FAIL\"; exit 1; fi"

}

​

# Some cmake tests will fail with "error: unrecognized option '-arch'" from gcc 4.6 and earlier. Same with dragonegg based on it.

# llvm-gcc-4.2 will fail to build with: error: unrecognized command line option "-std=c++0x"

# It comes with clang for OSX 10.6 so we need to blacklist clang to prevent it being used.

compiler.blacklist      macports-gcc-4.4 macports-gcc-4.5 macports-gcc-4.6 \

    macports-dragonegg-3.4 gcc-4.2 llvm-gcc-4.2 apple-gcc-4.2 macports-llvm-gcc-4.2 {clang < 425} \

    macports-clang-3.4 macports-clang-3.5

# g++ will just fail to link apbs_geoflow. probably about -lstdc++ stuff. So, just use Fortran.

compilers.choose        fc

mpi.setup

​

configure.args-append   -DENABLE_MPI:BOOL=OFF

​

post-destroot {

    set tools ${destroot}${prefix}/share/${subport}/tools

    move ${tools}/manip/psize.py ${destroot}${prefix}/bin/apbs-psize.py

    file attributes ${destroot}${prefix}/bin/apbs-psize.py \