EPFL (Lausanne, Switzerland), May 21-24, 2019
Today, many open questions in computational science call for more than individual computations using a single code. As the demand for integration and throughput increases, the skill of writing robust and reproducible workflows is becoming ever more important. In this context, the move towards open science raises the level of scrutiny and demands that workflows be recorded in a way that can be inspected and reused by scientific peers.
This hands-on tutorial introduced young researchers to writing reproducible computational workflows using the open-source AiiDA framework for workflow management and provenance tracking (http://www.aiida.net), complemented by invited talks from experts in the field that highlight the power and the challenges involved with leveraging complex workflows in computational materials science.
Continue reading Writing reproducible workflows for computational materials science