Initial import

2 files changed, 91 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..64dc60921191
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,18 @@
+pkgbase = lsdalton
+	pkgdesc = A linear-scaling HF and DFT code suitable for large molecular systems
+	pkgver = 2020.0
+	pkgrel = 1
+	url = https://daltonprogram.org
+	arch = x86_64
+	license = LGPL2.1
+	makedepends = cmake
+	makedepends = gcc-fortran
+	depends = scalapack
+	depends = python-cffi
+	depends = hdf5
+	conflicts = lsdalton-git
+	source = https://gitlab.com/dalton/lsdalton/-/archive/v2020.0/lsdalton-v2020.0.tar.bz2
+	sha256sums = 9ecc0087be030c462c7ca6c0666de4223d43ef90866b1b6defc388a608ed5896
+
+pkgname = lsdalton
+
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100644
index 000000000000..8ab8662ef438
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,73 @@
+# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
+
+pkgname=lsdalton
+pkgver=2020.0
+pkgrel=1
+pkgdesc="A linear-scaling HF and DFT code suitable for large molecular systems"
+arch=("x86_64")
+url="https://daltonprogram.org"
+license=('LGPL2.1')
+depends=('scalapack' 'python-cffi' 'hdf5')
+makedepends=('cmake' 'gcc-fortran')
+conflicts=("$pkgname-git")
+source=("https://gitlab.com/dalton/$pkgname/-/archive/v$pkgver/$pkgname-v$pkgver.tar.bz2")
+sha256sums=('9ecc0087be030c462c7ca6c0666de4223d43ef90866b1b6defc388a608ed5896')
+
+prepare() {
+  cd "$srcdir/$pkgname-v$pkgver"
+  mkdir -p ../build
+  _MPI_FLAGS=$( mpifort -show | sed 's/.*-L/-L/' )
+  _MPI_INCLUDE="-I/usr/include -pthread -I/usr/lib/openmpi"
+  
+  # Fixing ScaLAPACK
+  sed -i 's/mkl_scalapack${_lib_suffix}/scalapack/g' cmake/math/MathLibs.cmake
+  sed -i 's/mkl_blacs_openmpi${_lib_suffix}/scalapack/g' cmake/math/MathLibs.cmake
+  
+  # Fixing CUDA
+  sed -i '/VAR_PGI/d' src/cuda/BlockedDgemm.F90
+  sed -i '/:: acc_get_cuda_stream/{n;d}' src/cuda/BlockedDgemm.F90
+  
+  # Checking if nvcc is in the PATH variable
+  if [ $( echo -n $( which nvcc ) | tail -c 4 ) == nvcc ]
+  then
+      export _ACC=ON
+      echo "GPU is enabled"
+  else
+      export _ACC=OFF
+      echo "GPU is disabled"
+  fi
+}
+
+build() {
+  cd "$srcdir/build"
+  cmake ../$pkgname-v$pkgver \
+          -DCMAKE_INSTALL_PREFIX=/usr \
+          -DCMAKE_BUILD_TYPE=Release \
+          -DCMAKE_Fortran_FLAGS="$_MPI_INCLUDE $FCFLAGS -fallow-argument-mismatch" \
+          -DCMAKE_EXE_LINKER_FLAGS="$_MPI_FLAGS -lscalapack -lhdf5 -lgomp" \
+          -DBUILD_SHARED_LIBS=ON \
+          -DENABLE_OPENMP=ON \
+          -DENABLE_OMP=ON \
+          -DENABLE_MPI=ON \
+          -DENABLE_OPENACC=ON \
+          -DENABLE_PYTHON_INTERFACE=ON \
+          -DXCFUN_PYTHON_INTERFACE=ON \
+          -DENABLE_SCALAPACK=ON \
+          -DBLACS_IMPLEMENTATION=openmpi \
+          -DQCMATRIX_ENABLE_HDF5=ON \
+          -DHDF5_ROOT=/usr \
+          -DENABLE_GPU=$_ACC \
+          -DENABLE_CUDA=$_ACC \
+          -DENABLE_CUBLAS=$_ACC
+  make
+}
+
+package() {
+  cd "$srcdir/build"
+  make DESTDIR="$pkgdir" install
+  cd "$pkgdir/usr"
+  install -dm755 include/openrsp
+  mv openrsp/include/* include/openrsp
+  rm -rf openrsp
+  chmod 644 lib/liblsdalton.a
+}