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# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
pkgname=jdftx
pkgver=1.6.0
pkgrel=1
pkgdesc="Software for joint density functional theory"
arch=('x86_64')
url="http://jdftx.org"
license=('GPL')
depends=('gsl' 'fftw' 'libxc' 'scalapack' 'hdf5-openmpi' 'python')
makedepends=('cmake')
optdepends=('cuda: NVIDIA GPU support')
source=("$pkgname-$pkgver.tar.gz::https://github.com/shankar1729/$pkgname/archive/v$pkgver.tar.gz")
sha256sums=('5f65a09235927fe18b547734d3de5f623561ddef795321df088e224a737ea817')
prepare() {
mkdir "$srcdir/$pkgname-$pkgver/build"
export LIBXC_PATH=/usr
export JDFTX_LAUNCH="mpirun -np 2"
# Enable CUDA if nvcc is in $PATH
if [ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc ]
then
export ACC=ON
export JDFTX_SUFFIX="_gpu"
else
export ACC=OFF
fi
}
build() {
cd "$srcdir/$pkgname-$pkgver/build"
LIBXC_PATH=/usr \
cmake ../$pkgname \
-DCMAKE_INSTALL_PREFIX=/usr \
-DEnableScaLAPACK=ON \
-DEnableHDF5=ON \
-DEnableLibXC=ON \
-DCompileNative=ON \
-DLinkTimeOptimization=ON \
-DEnableCUDA=$ACC \
-DEnableCuSolver=$ACC \
-DCUDA_NVCC_FLAGS="-O3 -ccbin /opt/cuda/bin"
make
}
check() {
cd "$srcdir/$pkgname-$pkgver/build"
make test
}
package() {
cd "$srcdir/$pkgname-$pkgver/build"
make DESTDIR="$pkgdir" install
}
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