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#SRDD2020 Session

SRDD2020 Sessions
Panel 7
16:05-16:15
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Francisco Ramirez PhD

As the resources available for computational science keep growing (both in terms of raw computing power and new methodological advances) so do the challenges presented by the huge number of calculations that can be simultaneously offloaded to supercomputers, and the sheer amount of resulting data which must then be properly managed and processed.

In this presentation we introduce AiiDA, a robust open-source high-throughput infrastructure that we have been developing to address these challenges. We focus on the high-throughput workflow capabilities and on the provenance model, the key concept at the core of AiiDA. We show how AiiDA automatically tracks the full provenance of all data produced by workflows in the form of a directed graph. In this way, AiiDA fosters open science and FAIR research data by enabling a better understanding of the scientific procedures, guaranteeing reproducibility of all research, and facilitating querying and sharing of results.

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