Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

• Published in: Computational materials science Vol. 187; p. 110086
• Main Authors: Uhrin, Martin, Huber, Sebastiaan P., Yu, Jusong, Marzari, Nicola, Pizzi, Giovanni
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.02.2021
• Subjects: Computational workflows; Data management; Data sharing; Event-based; High-throughput; Provenance; Robust computation; High-throughput; Provenance; Data management; Computational workflows; Data sharing; Robust computation; Database; Event-based

[Display omitted] Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the development of tools and techniques...