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# Contributor: Hector <hsearaDOTatDOTgmailDOTcom>
pkgname=gromacs-plumed
pkgver=2022.5
_gromacsver=2022.5
_plumedver=2.8.2
pkgrel=1
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=('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)
sha256sums=('083cc3c424bb93ffe86c12f952e3e5b4e6c9f6520de5338761f24b75e018c223')
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} \
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-plumed \
-DGMX_DEFAULT_SUFFIX=OFF -DGMX_BINARY_SUFFIX=_plumed -DGMX_LIBS_SUFFIX=_plumed \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON
#GMX_GPU: Framework for GPU acceleration. Pick one of: OFF, CUDA, OpenCL, SYCL
#-DGMX_GPU=CUDA
make
}
check () {
msg2 "Testing single precision compilation with plumed"
cd ${srcdir}/single
# make check
}
package() {
msg2 "Making the single precision mdrun_plumed executable"
cd ${srcdir}/single
make DESTDIR=${pkgdir} install
}
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