Initial commit

2 files changed, 76 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..8190b4e48293
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,20 @@
+pkgbase = jdftx
+	pkgdesc = Software for joint density functional theory
+	pkgver = 1.5.0
+	pkgrel = 1
+	url = http://jdftx.org
+	arch = x86_64
+	license = GPL
+	makedepends = cmake
+	depends = gsl
+	depends = fftw
+	depends = libxc
+	depends = scalapack
+	depends = hdf5-openmpi
+	depends = python
+	optdepends = cuda: NVIDIA GPU support
+	source = https://github.com/shankar1729/jdftx/archive/v1.5.0.tar.gz
+	sha256sums = e46e2b6e40c520976deb6917f317aa8f05c82411c986203b649706a790b97528
+
+pkgname = jdftx
+
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100755
index 000000000000..792b8d825772
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,56 @@
+# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
+
+pkgname=jdftx
+pkgver=1.5.0
+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=("https://github.com/shankar1729/$pkgname/archive/v$pkgver.tar.gz")
+sha256sums=('e46e2b6e40c520976deb6917f317aa8f05c82411c986203b649706a790b97528')
+
+
+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
+}