Automating scientific workflows with AiiDA скачать в хорошем качестве

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. _______________________________________­________ This webinar was presented by Pawel Pomorski (SHARCNET) on August 9th, 2023, as a part of a series of weekly Compute Ontario Colloquia. The webinar was hosted by SHARCNET. The colloquia cover different advanced research computing (ARC) and high performance computing (HPC) topics, are approximately 45 minutes in length, and are delivered by experts in the relevant fields. Further details can be found on this web page: https://www.computeontario.ca/trainin... . Recordings, slides, and other materials can be found here: https://helpwiki.sharcnet.ca/wiki/Onl... SHARCNET is a consortium of 19 Canadian academic institutions who share a network of high performance computers (http://www.sharcnet.ca). SHARCNET is a part of Compute Ontario (http://computeontario.ca/) and Digital Research Alliance of Canada (https://alliancecan.ca).