juwels @ FZ-Jülich

This installation tutorial was written for GPAW version 21.6.1b1.

Building in a virtual environment

GPAW (and ASE and others) can be installed in a self contained virtual environment. In order to install the latest version download gpaw-venv.sh and run it like this:

bash gpaw-venv.sh <PATH_TO_INSTALL>

after the installation is complete you can load the virtual environment via:

source <PATH_TO_INSTALL>/bin/activate

Running GPAW

The easiest way to submit a job is to write a shell script containing the following:

#<SBATCH keys> (Don't forget the account key!)

# if GPAW has been compiled in venv:
source <PATH_TO_VENV>/bin/activate

srun gpaw -P <Number of $CORES*$NODES> python <YOUR RUNSCRIPT> [OPTIONS]

The script can then be submitted via sbatch <SCRIPTNAME>. <YOUR RUNSCRIPT> can also be replaced with $1, which enables you to give the scriptname from the command-line and makes the submission script more general.