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# Maintainer: Wes Barnett <wes AT w barnett DOT us>
pkgname=gromacs-mpi
_pkgname=gromacs
pkgver=2016.3
pkgrel=1
pkgdesc='versatile package to perform molecular dynamics'
url='http://www.gromacs.org/'
license=("LGPL2")
arch=('any')
depends=('fftw' 'openmpi')
makedepends=('cmake>=2.8.8')
conflicts=('gromacs')
provides=('gromacs')
optdepends=(
'lapack: normal modes and matrix manipulation'
'boost-libs: better implementation support for smart pointers and exception handling'
'cuda: Nvidia GPU support'
'hwloc: improved run-time detection of hardware capabilities'
'lesstif: needed for gmx view'
'libx11: needed for gmx view'
'libxml2: required for running test suite'
'opencl-nvidia: OpenCL support for Nvidia GPU'
'opencl-mesa: OpenCL support for AMD GPU'
'pymol: visualization'
'vmd: visualization'
)
source=(ftp://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz)
sha512sums=('16593df0a52620766fb86cfeb16328793503f860cb07cdbbd503ba7f41e6430efb4848389b7179ca3907b57311162666d05224b454e1afb1b74b220f38498d86')
prepare() {
mkdir -p build
}
build() {
cd build
cmake ../${_pkgname}-${pkgver} \
-DCMAKE_INSTALL_PREFIX=/usr \
-DCMAKE_INSTALL_LIBDIR=lib \
-DREGRESSIONTEST_DOWNLOAD=ON \
-DGMX_MPI=ON \
-DGMX_DEFAULT_SUFFIX=OFF \
-DCMAKE_BUILD_TYPE=Release
make
}
check() {
cd build
make check
}
package() {
cd build
make DESTDIR=${pkgdir} install
# Bash completions go in /usr/share/bash-completion/completions
sed -i -e "s:\$GMXBIN/gmx-completion.bash:/usr/share/bash-completion/completions/gmx-completion.bash:g" \
-e "s:\$GMXBIN/gmx-completion-\*.bash:/usr/share/bash-completion/completions/gmx-completion-\*.bash:g" \
${pkgdir}/usr/bin/GMXRC.bash
install -d ${pkgdir}/usr/share/bash-completion/completions
install -m755 ${pkgdir}/usr/bin/gmx-completion* ${pkgdir}/usr/share/bash-completion/completions/
rm -f ${pkgdir}/usr/bin/gmx-completion*
# Environmental variables, etc are set in /etc/profile.d (must be suffixed
# with .sh to be automatically sourced)
install -d ${pkgdir}/etc/profile.d
install -m755 ${pkgdir}/usr/bin/GMXRC.bash ${pkgdir}/etc/profile.d/GMXRC.sh
install -m755 ${pkgdir}/usr/bin/GMXRC.csh ${pkgdir}/etc/profile.d/GMXRC.csh
rm -f ${pkgdir}/usr/bin/GMXRC*
install -Dm644 ${srcdir}/${_pkgname}-${pkgver}/COPYING "$pkgdir"/usr/share/licenses/gromacs/LICENSE
}
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