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# Maintainer: Viktor Drobot (aka dviktor) <linux776 [at] gmail [dot] com>
# Maintainer: Anton Kudelin <kudelin [at] protonmail [dot] com>
pkgname=cp2k
pkgver=8.2.0
_dbcsrver=2.1.0
pkgrel=1
# NVIDIA GPU Generation: Kepler, Pascal, or Volta;
# please specify one closest to yours or leave unchanged
# if CUDA isn't supposed to be used
_GPU=Kepler
pkgdesc="A quantum chemistry and solid state physics software package"
arch=("x86_64")
url="https://www.cp2k.org"
license=("GPL2")
depends=('fftw' 'elpa' 'libxc>=5.0.0' 'libxsmm' 'spglib' 'cosma')
makedepends=('gcc-fortran' 'python' 'git' 'libint2')
checkdepends=('numactl')
optdepends=('cuda: GPU calculations support'
'plumed-mpi: enhanced sampling support')
provides=("$pkgname")
conflicts=("$pkgname-bin" "$pkgname-git" "$pkgname-data")
source=("$pkgname-$pkgver.tar.gz::https://github.com/cp2k/cp2k/archive/v$pkgver.tar.gz"
"git+https://github.com/cp2k/dbcsr.git#tag=v$_dbcsrver"
"basic.psmp"
"cuda_plumed.psmp"
"cuda.psmp"
"plumed.psmp")
sha256sums=('d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2'
'SKIP'
'9f573a24af68a89676cdc51dfdc8edfd55ed87ab189f4ebf632b2ca4552bfb1b'
'b54c9f1eb1cf968aa672e771f9f56770acc40d5a26ba0f1e58b20d6ab1797eb1'
'504df2b2ab5415ac56807933ae499f2ed0cfdbac9eb8f0a2440387f1f2411911'
'ea915cb5d50a4aa86695679ccd46d7aa56f8ff8c81a862403b3e1a89ca2b4a90')
prepare() {
# Set up the default build environment
export _buildmode=0
export _arch="basic"
export _elpaver=$( ls /usr/include | grep elpa | sed 's/elpa_openmp-//g' )
export _plumed=$( find /usr/lib -maxdepth 1 -type d -name "plumed-mpi" | awk -F'/' '{print $4}' )
export _corenumber=$( grep -c ^processor /proc/cpuinfo )
# Enabling additional features
if [ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc ] ; then
_gpumem=$( nvidia-smi --query-gpu=memory.total --format=csv,nounits,noheader )
# Tests require at least 150 MB of GPU memory per core
_memcore=$(($_gpumem / 150))
if [[ $_memcore -ge 2 ]] ; then
echo "Adding CUDA support"
_buildmode=$((_buildmode | 1))
if [[ $_corenumber > $_memcore ]] ; then
_corenumber=$_memcore
fi
fi
fi
if [[ $_plumed ]] ; then
echo "Adding PLUMED support"
_buildmode=$((_buildmode | 2))
fi
case $_buildmode in
0)
_arch="basic"
;;
1)
_arch="cuda"
;;
2)
_arch="plumed"
;;
3)
_arch="cuda_plumed"
;;
esac
case $_GPU in
Kepler)
export _gpuver=K20X
;;
Pascal)
export _gpuver=P100
;;
Volta)
export _gpuver=V100
;;
esac
# Move arch-file into a proper directory
cd "$srcdir/$pkgname-$pkgver"
mv ../$_arch.psmp arch
# Changing the location of the data directory
sed -i 's@$(CP2KHOME)/data@/usr/share/cp2k/data@g' Makefile
# Prepare DBCSR
cp -r ../dbcsr exts
cd exts/dbcsr
git submodule update --init --recursive
}
build() {
cd "$srcdir/$pkgname-$pkgver"
make ARCH=$_arch VERSION=psmp
}
check() {
cd "$srcdir/$pkgname-$pkgver/tools/regtesting"
export DATA_DIR="$srcdir/$pkgname-$pkgver/data"
# In the case of a test failure you must examine it carefully
# because it can lead to an unpredictable error during a production run.
./do_regtest \
-cp2kdir ../.. \
-version psmp \
-arch $_arch \
-nobuild \
-maxtasks $_corenumber \
-jobmaxtime 1000
}
package() {
cd "$pkgdir"
install -dm755 usr/{bin,share/$pkgname}
cd "$srcdir/$pkgname-$pkgver/exe/$_arch"
install -Dm755 cp2k.psmp "$pkgdir/usr/bin/cp2k"
install -Dm755 cp2k_shell.psmp "$pkgdir/usr/bin/cp2k-shell"
install -Dm755 graph.psmp "$pkgdir/usr/bin/cp2k-graph"
cp -r ../../data "$pkgdir/usr/share/$pkgname"
chmod -R 755 "$pkgdir/usr/share/$pkgname"
}
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