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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=3
# 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' '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"
"lapack.patch")
sha256sums=('e244f76d7e1e98da7e4e4b2e6cefb723fa1205cfae4f94739413be74952e8b4e'
'1e283a3b9ce90bda321d77f4fa611b09a7eaad167d7bc579b2e9311f7b97b5ec'
'f1e92ff252a3ee814b63111928dfdda9f9d1fd2e18a3de7a0a3e8d3629628a44'
'8e130a0cd75a66efc9bd8765cf3b8e081611e8f45d1f0851d3d8e8a76d93f78c'
'ac1ffe638743453234e447c6996e9c0786d67efbd4c9e3ee95142eacb45d2ad1'
'70af5b75ef78a27ff996867dddcedd8d265ac2609cb2a0304ff45100f854af2b'
'f566a9941f27c9d55c528acf0aacbb8ed686067777ce48f1e206432d259ee8a1')
prepare() {
cd "$srcdir/$pkgname-$pkgver"
# Prepare DBCSR
cp -r ../dbcsr-$_dbcsrver/* exts/dbcsr
patch -p1 < ../lapack.patch
# 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
case $_GPU in
Kepler)
export _gpuver=K20X
;;
Pascal)
export _gpuver=P100
;;
Volta)
export _gpuver=V100
;;
esac
# Move arch-file into a proper directory
mv ../$_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 $_corenumber
}
package() {
cd "$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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