Topic: "Automating scientific workflows with AiiDA"

Speaker: Pawel Pomorski, SHARCNET

Video link

Recording

 

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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.

The Compute Ontario Colloquia are weekly Zoom presentations on Advanced Research Computing, High Performance Computing, Research Data Management, and Research Software topics, delivered by staff from three Compute Ontario consortia (CAC, SciNet, SHARCNET) and guest speakers. The series began January 2023 and superseded similar series previously delivered by individual consortia (e.g. General Interest Seminars by SHARCNET or User Group Meeting TechTalks by SciNet). The colloquia are one hour long and include time for questions. No registration is required. Presentations are usually recorded and uploaded to the hosting consortium video channel (colloquia hosted by SHARCNET go to our youtube channel).