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# Contributor: Hector <hsearaDOTatDOTgmailDOTcom>
pkgname=gromacs-plumed
pkgver=2018.6
_gromacsver=2018.6
_plumedver=2.5.1
pkgrel=2
pkgdesc='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. (Plumed patched)'
url='http://www.gromacs.org/'
license=("LGPL")
arch=('i686' 'x86_64')
depends=('lapack' 'zlib' "plumed>=${_plumedver}")
optdepends=('cuda: Nvidia GPU support'
'opencl-mesa: OpenCL support for AMD GPU'
'opencl-nvidia: OpenCL support for Nvidia GPU')
makedepends=('cmake' 'libxml2' 'hwloc')
options=('!libtool')
source=(ftp://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz)
sha1sums=('2d47ff8fa96e8efd7a9cfae2776af7cd587ee92f')
export VMDDIR=/usr/lib/vmd/ #If vmd is available at compilation time
#Gromacs will have the ability to read any
#trajectory file format that can be read by
#VMD installation (e.g. AMBER's DCD format).
#Plumed
export PLUMED_KERNEL=/usr/lib/libplumedKernel.so
prepare() {
msg2 "Patching plumed for gromacs"
cd ${srcdir}/gromacs-${pkgver}
plumed patch -p -e gromacs-${_gromacsver} --shared
}
build() {
mkdir -p ${srcdir}/single
msg2 "Building the gromacs with plumed support (single precision)"
cd ${srcdir}/single
cmake ../gromacs-${_gromacsver} \
-DREGRESSIONTEST_DOWNLOAD=ON \
-DCMAKE_INSTALL_PREFIX=/usr/ \
-DBUILD_SHARED_LIBS=OFF \
-DGMX_PREFER_STATIC_LIBS=ON \
-DGMX_BUILD_MDRUN_ONLY=ON
#-DGMX_SIMD=AVX2_256 \
make
}
check () {
cd ${srcdir}/single
make check
}
package() {
msg2 "Making the single precision executables"
cd ${srcdir}/single
make DESTDIR=${pkgdir} install
rm -rf ${pkgdir}/usr/share
rm ${pkgdir}/usr/bin/gmx-completion-mdrun.bash
mv ${pkgdir}/usr/bin/mdrun ${pkgdir}/usr/bin/mdrun_plumed
}
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