As part of the Data-Driven Materials Informatics program at the Institute for Mathematical and Statistical Innovation Jan Janssen gave a pyiron tutorial with a specific focus on the capabilities of pyiron to enable up-scaling simulation protocols for the latest generation of Exascale high-performance computers (HPC). The tutorial started with the introduction of the pyiron job class based on the LAMMPS simulation code, followed by an introduction of the map-reduce capabilities of the pyiron table class and concluding with a demonstration how to use pyiron in combination with the flux framework job scheduler which allows distributing multiple simulation within a given allocation of a job scheduler installed on a given HPC, even if SLURM is used as primary job scheduler. In addition, the tutorial also demonstrates the implementation of new pyiron job classes on the example of the desnity functional theory simulation code quantum ESPRESSO.

The material for the workshop is available in the Github repository and as Jupyter book.