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authorAnton Kudelin2022-02-08 13:11:23 +0200
committerAnton Kudelin2022-02-08 13:11:23 +0200
commitb396e9accd21fb4ec6f14059869de6bcc1568c01 (patch)
tree8de3b6aace55c5b5f882e2f7edbc61a0e6aac698 /PKGBUILD
parentec9592ccce5e73b2784fba02aff41d027010176e (diff)
downloadaur-jdftx.tar.gz
updpkg: 1.7.0
Diffstat (limited to 'PKGBUILD')
-rwxr-xr-xPKGBUILD14
1 files changed, 7 insertions, 7 deletions
diff --git a/PKGBUILD b/PKGBUILD
index 760938fbae90..ab7bd77ae300 100755
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -1,8 +1,8 @@
# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
pkgname=jdftx
-pkgver=1.6.0
-pkgrel=2
+pkgver=1.7.0
+pkgrel=1
pkgdesc="Software for joint density functional theory"
arch=('x86_64')
url="http://jdftx.org"
@@ -11,15 +11,15 @@ 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')
+sha256sums=('876374efbf785d02fdf547f7cf64deedc6f5618f5449e775a4c20b28f1696e3d')
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 $( which nvcc) | tail -c 4 ) == nvcc ]
+ # Enable CUDA if nvcc is available
+ if command -v nvcc &> /dev/null
then
export ACC=ON
export JDFTX_SUFFIX="_gpu"
@@ -34,6 +34,7 @@ build() {
cmake ../$pkgname \
-DCMAKE_INSTALL_PREFIX=/usr \
-DEnableScaLAPACK=ON \
+ -DForceScaLAPACK=ON \
-DEnableHDF5=ON \
-DEnableLibXC=ON \
-DEnableMKL=OFF \
@@ -42,8 +43,7 @@ build() {
-DLinkTimeOptimization=ON \
-DEnableCUDA=$ACC \
-DEnableCuSolver=$ACC \
- -DCudaAwareMPI=$ACC \
- -DCUDA_NVCC_FLAGS="-O3 -ccbin /opt/cuda/bin"
+ -DCudaAwareMPI=$ACC
make
}