Colloquium 2023 Automating scientific workflows with AiiDA

AiiDA is an open source Python package to help researchers with automating complex workflows. It seamlessly integrates with High Performance Computing resources, enabling automatic submission of jobs to clusters with a SLURM scheduler. Inputs and outputs are tracked automatically so that a record of data provenance is preserved. A set of plugins to support popular scientific packages is available for AiiDA; packages supported include Gaussian, GROMACS, LAMMPS, NWChem, Quantum ESPRESSO and VASP. This seminar will introduce AiiDA and demonstrate its usage on the Alliance clusters.