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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=7.1.0
_dbcsrver=2.0.1
pkgrel=2
pkgdesc="A quantum chemistry and solid state physics software package"
arch=("x86_64")
url="https://www.cp2k.org"
license=("GPL2")
depends=('fftw' 'elpa' 'libxc' 'libint2' 'libxsmm' 'spglib')
makedepends=('gcc-fortran' 'python' 'sed')
checkdepends=('numactl')
optdepends=('cuda: GPU calculations support'
'plumed-mpi: enhanced sampling support')
provides=("$pkgname")
conflicts=("$pkgname-bin" "$pkgname-git" "$pkgname-data")
source=("https://github.com/cp2k/cp2k/archive/v$pkgver.tar.gz"
"https://github.com/cp2k/dbcsr/archive/v$_dbcsrver.tar.gz"
"basic.psmp"
"cuda_plumed.psmp"
"cuda.psmp"
"plumed.psmp")
sha256sums=('e244f76d7e1e98da7e4e4b2e6cefb723fa1205cfae4f94739413be74952e8b4e'
'1e283a3b9ce90bda321d77f4fa611b09a7eaad167d7bc579b2e9311f7b97b5ec'
'ecbb19d6f40bf28abd7b4771e6ad0df899634f31d11ac2da89e58becb01f3ec3'
'db6654c5d62f09a1ab166e5f82969f5cbf304cba633a286afd262eb048f5c5f0'
'e9c97e220257d0ecf9bec4bd9aaa64c348416286fffc82d2d6f6ceda333196e8'
'514d6ea683bb7b904df804e258f9de18274088fc0184a56c2fd4827aa0ae63fe')
prepare() {
cd $srcdir/$pkgname-$pkgver
# Prepare DBCSR
cp -r $srcdir/dbcsr-$_dbcsrver/* exts/dbcsr
# Set up the default build environment
export _buildmode=0
export _arch="basic"
export _corenumber=$( grep -c ^processor /proc/cpuinfo )
export _elpaver=$( ls /usr/include | grep elpa | sed 's/elpa_openmp-//g' )
export _plumed=$( find /usr/lib -maxdepth 1 -type d -name "plumed*" | awk -F'/' '{print $4}' )
# Enable additional features
if [ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc ]
then
echo "Adding CUDA support"
_buildmode=$((_buildmode | 1))
fi
if [[ $_plumed ]]
then
echo "Adding PLUMED support"
_buildmode=$((_buildmode | 2))
fi
case $_buildmode in
0)
_arch="basic"
;;
1)
_arch="cuda"
;;
2)
_arch="plumed"
;;
3)
_arch="cuda_plumed"
;;
esac
# Move arch-file into a proper directory
mv ../$_arch.psmp arch
# Changing the location of the data directory
sed -i 's@$(CP2KHOME)/data@/usr/share/cp2k/data@g' Makefile
}
build() {
cd $srcdir/$pkgname-$pkgver
make ARCH=$_arch VERSION=psmp
}
check() {
export DATA_DIR=$srcdir/$pkgname-$pkgver/data
cd $srcdir/$pkgname-$pkgver/tools/regtesting
# 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
}
package() {
cd $srcdir/$pkgname-$pkgver/exe/$_arch
install -dm755 $pkgdir/usr/{bin,share/$pkgname}
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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