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@wesbarnett wesbarnett/PKGBUILD
Created Jun 25, 2015

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PKGBUILD for GROMACS
pkgname=gromacs
pkgver=5.0.5
pkgrel=1
pkgdesc='A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of
motion for systems with hundreds to millions of particles.'
url='http://www.gromacs.org/'
license=("LGPL")
arch=('i686' 'x86_64')
depends=('fftw-bettersimd')
makedepends=('cmake')
optdepends=('openmpi: needed for parallelization across nodes'
'lapack: normal modes and matrix manipulation'
'boost-libs: better implementation support for smart pointers and exception handling'
'libxml2: required for running test suite'
'libx11: needed for gmx view'
'lesstif: needed for gmx view'
'vmd: visualization')
options=('!libtool')
source=(ftp://ftp.gromacs.org/pub/gromacs/${pkgname}-${pkgver}.tar.gz)
sha1sums=('990a93d62964eb80d310e713790795a36681eacf')
build() {
mkdir -p ${srcdir}/${pkgname}-${pkgver}/build
cd ${srcdir}/${pkgname}-${pkgver}/build
cmake .. \
-DCMAKE_INSTALL_PREFIX=/usr \
-DCMAKE_INSTALL_LIBDIR=lib \
-DREGRESSIONTEST_DOWNLOAD=ON
make
}
check() {
cd ${srcdir}/${pkgname}-${pkgver}/build
make check
}
package() {
cd ${srcdir}/${pkgname}-${pkgver}/build
make DESTDIR=${pkgdir} install
mkdir -p ${pkgdir}/etc/profile.d/
mkdir -p ${pkgdir}/usr/share/bash-completion/completions
install -D -m755 ${srcdir}/${pkgname}-${pkgver}/src/programs/completion/gmx-completion.bash \
"${pkgdir}/usr/share/bash-completion/completions/gromacs"
mv ${pkgdir}/usr/bin/GMXRC.* ${pkgdir}/etc/profile.d/
sed "s:/usr/bin:/etc/profile.d:" ${pkgdir}/usr/bin/GMXRC > ${pkgdir}/etc/profile.d/GMXRC
chmod 755 ${pkgdir}/etc/profile.d/GMXRC
rm -f ${pkgdir}/usr/bin/completion.*
rm -f ${pkgdir}/usr/bin/GMXRC
}
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