AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance.

ABSTRACT: The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and data to manage. Next-generation exascale supercomputers will harden these challenges, such that automated and scalable solutions become crucial. In recent years, we have been developing AiiDA (aiida.net), a robust open-source high-throughput infrastructure addressing the challenges arising from the needs of automated workflow management and data provenance recording. Here, we introduce developments and capabilities required to reach sustained performance, with AiiDA supporting throughputs of tens of thousands processes/hour, while automati

SUBMITTER: Huber SP 

PROVIDER: S-EPMC7479590 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature