Colloquium 2023 Automating scientific workflows with AiiDA

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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.

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