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authora.kudelin2020-01-08 14:42:58 +0300
committera.kudelin2020-01-08 14:42:58 +0300
commit46032d30b7ec83b14c232c50f844490d5b4756e4 (patch)
tree95382e392876cc1a90af19e59595ea2222d308e3 /PKGBUILD
downloadaur-46032d30b7ec83b14c232c50f844490d5b4756e4.tar.gz
Initial commit
Diffstat (limited to 'PKGBUILD')
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+# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
+
+pkgname=sirius
+_PkgName=SIRIUS
+pkgver=6.4.2
+pkgrel=1
+pkgdesc="Domain specific library for electronic structure calculations"
+arch=('x86_64')
+license=('BSD')
+url="https://github.com/electronic-structure/SIRIUS"
+depends=('libvdwxc' 'libxc' 'spglib' 'elpa' 'spfft' 'gsl' 'hdf5')
+makedepends=('cmake')
+optdepends=('magma: Linear algebra on GPU')
+source=("$url/archive/v$pkgver.tar.gz")
+sha256sums=('40b9b66deebb6538fc0f4cd802554d0d763ea6426b9b2f0e8db8dc617e494479')
+options=(!emptydirs)
+
+prepare() {
+ mkdir $srcdir/build
+
+ # Checking if nvcc is in PATH
+ if [[ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc && \
+ -e /usr/lib/libmagma.so ]]
+ then
+ export _ACC=ON
+ export LDFLAGS="$LDFLAGS -L/opt/cuda/lib64"
+ echo "GPU is enabled"
+ else
+ export _ACC=OFF
+ echo "GPU is disabled"
+ fi
+
+ # Finding ELPA version
+ _ELPAVER=$( ls /usr/include | grep elpa | sed 's/elpa_openmp-//g' )
+}
+
+build() {
+ cd $srcdir/build
+ cmake ../$_PkgName-$pkgver \
+ -DCMAKE_INSTALL_PREFIX=/usr \
+ -DCREATE_FORTRAN_BINDINGS=ON \
+ -DUSE_OPENMP=ON \
+ -DUSE_SCALAPACK=ON \
+ -DUSE_MAGMA=$_ACC \
+ -DUSE_CUDA=$_ACC \
+ -DUSE_VDWXC=ON \
+ -DUSE_ELPA=ON \
+ -DELPA_INCLUDE_DIR=/usr/include/elpa_openmp-$_ELPAVER/elpa
+ make
+}
+
+package() {
+ cd $srcdir/build
+ install -dm755 $pkgdir/usr/share/licenses/$pkgname
+ install ../$_PkgName-$pkgver/LICENSE $pkgdir/usr/share/licenses/$pkgname
+ make DESTDIR=$pkgdir install
+ install -m755 $srcdir/build/src/mod_files/*.mod $pkgdir/usr/include/sirius
+ mv $pkgdir/usr/bin/atom $pkgdir/usr/bin/sirius_atom
+}