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# Maintainer: Viktor Drobot (aka dviktor) linux776 [at] gmail [dot] com
pkgname=plumed-mpi
pkgver=2.7.1
pkgrel=2
pkgdesc="An open source plugin for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines (with MPI support)"
url="http://www.plumed.org/"
license=(GPL)
arch=(i686 x86_64)
depends=(lapack zlib gsl gcc10 openmpi-gcc10 netcdf)
optdepends=('vmd-molfile-plugins: add capability to read vmd compatible trajectories'
'xdrfile: GROMACS trajectory format support'
'python-setuptools: Python module support'
'cython: Python module support'
'graphviz: diagrams in manual'
'gawk: partial tempering support')
makedepends=(vim)
source=(https://github.com/plumed/plumed2/releases/download/v${pkgver}/plumed-${pkgver}.tgz)
sha256sums=('23b3fe1226ffecd514e93983fe398af284bec8b15f33998d5db7fc252c423604')
prepare() {
# Extend support for trajectory analysis to formats understood by vmd (thx hseara!)
if [ -d "/usr/lib/vmd-molfile-plugins" ]; then
msg2 "Adding vmd-molfile plugin support"
export LDFLAGS="$LDFLAGS -L/usr/lib/vmd-molfile-plugins -lnetcdf"
export CPPFLAGS="$CPPFLAGS -I/usr/include/vmd-molfile-plugins"
fi
}
build() {
cd ${srcdir}/${pkgname%-mpi}-${pkgver}
./configure CC=mpicc CXX=mpic++ --prefix=/usr --enable-mpi --enable-asmjit --enable-modules=all --program-suffix=-mpi
make
}
package() {
cd ${srcdir}/${pkgname%-mpi}-${pkgver}
make DESTDIR=${pkgdir} install
}
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