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

​

PortSystem          1.0

PortGroup           muniversal 1.0

PortGroup           cmake 1.0

# this line is needed to allow use of gcc

configure.cxx_stdlib   libstdc++

PortGroup           cxx11 1.1

PortGroup           mpi 1.0

PortGroup           linear_algebra 1.0

​

name                gromacs

# not all versions have patches available for plumed; subport's patch will fail if not there

# find list at https://www.plumed.org/doc-v2.5/user-doc/html/_code_specific_notes.html

version             2019.2

categories          science math

license             LGPL-2.1

maintainers         {dstrubbe @dstrubbe} openmaintainer

description         The World's fastest Molecular Dynamics package

long_description    GROMACS is a versatile package to perform molecular \

                    dynamics, i.e. simulate the Newtonian equations of motion for \

                    systems with hundreds to millions of particles. It is primarily \

                    designed for biochemical molecules like proteins and lipids that \

                    have a lot of complicated bonded interactions, but since GROMACS is \

                    extremely fast at calculating the nonbonded interactions (that \

                    usually dominate simulations) many groups are also using it for \

                    research on non-biological systems, e.g. polymers.

platforms           darwin

​

homepage            http://www.gromacs.org/

master_sites        http://ftp.gromacs.org/pub/gromacs

​

# md5 as on http://manual.gromacs.org/documentation/2019.2/download.html

checksums           rmd160  e59309b1a9d0de14a547f7727d4f4915aa3a6df7 \

                    sha256  bcbf5cc071926bc67baa5be6fb04f0986a2b107e1573e15fadcb7d7fc4fb9f7e \

                    md5     9978498d904ec81f50796b3cdaa9c5df \

                    size    33437869

​

depends_build-append \

                    port:pkgconfig

​

depends_lib-append  port:fftw-3-single port:libxml2 port:zlib

​

# FIXME: enable use of avx when appropriate, instead of just SSE

configure.args-append  -DGMX_SIMD:STRING="SSE4.1" -DBUILD_TESTING:BOOL=ON -DGMX_X11:BOOL=OFF -DGMX_HWLOC:BOOL=OFF -DGMX_OPENMP:BOOL=OFF

# boost?

​

variant x11 description {Enable GMX view via X11} {

    configure.args-replace  -DGMX_X11:BOOL=OFF -DGMX_X11:BOOL=ON

    depends_lib-append      port:xorg-libX11 port:xorg-libXext

}

​

variant hwloc description {Enable usage of HWLOC for hardware locality} {

    configure.args-replace  -DGMX_HWLOC:BOOL=OFF -DGMX_HWLOC:BOOL=ON

}

​

variant threads description {Enable usage of OpenMP} {

    configure.args-replace  -DGMX_OPENMP:BOOL=OFF -DGMX_OPENMP:BOOL=ON

}

​

compilers.choose    cc cxx

mpi.setup

​