### GPAW installation script for D.A.V.I.D.E # version numbers (modify if needed) gpaw_version=1.1.0 # installation directory (modify!) tgt=$CINECA_SCRATCH/lib/gpaw-${gpaw_version} # setup build environment module load cuda/9.2.88 module load cudnn/7.1.4--cuda--9.2.88 module load gnu/6.4.0 module load openmpi/3.1.0--gnu--6.4.0 source $CINECA_SCRATCH/lib/openblas-0.3.4-openmp/load.sh source $CINECA_SCRATCH/lib/python-2018-12-cuda/load.sh 2016-06 source $CINECA_SCRATCH/lib/scalapack-2.0.2/load.sh export GPAW_SETUP_PATH=$CINECA_SCRATCH/lib/gpaw-setups-0.9.11271 export CFLAGS="" # gpaw git clone https://gitlab.com/mlouhivu/gpaw.git gpaw-$gpaw_version cd gpaw-$gpaw_version git checkout $gpaw_version patch gpaw/eigensolvers/rmm_diis.py ../setup/patch-rmmdiis.diff cp ../setup/customize-power8.py . python setup.py install --customize=customize-power8.py --prefix=$tgt 2>&1 | tee loki-inst cd .. sed -e "s||$tgt|g" -e "s||$PYTHONHOME|" setup/load-gpaw.sh > $tgt/load.sh # fix permissions chmod -R g+rwX $tgt chmod -R o+rX $tgt