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AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.

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• Workflows: Write complex, auto-documenting workflows inpython, linked to arbitrary executables on local and remotecomputers. The event-based workflow engine supports tens ofthousands of processes per hour with full checkpointing.
• Data provenance: Automatically track inputs, outputs & metadataof all calculations in a provenance graph for fullreproducibility. Perform fast queries on graphs containingmillions of nodes.
• HPC interface: Move your calculations to a different computerby changing one line of code. AiiDA is compatible with schedulerslikeSLURM,PBSPro,torque,SGE orLSFout of the box.
• Plugin interface: Extend AiiDA withplugins for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more.
• Open Science: Export subsets of your provenance graph and share them with peers or make them available online for everyoneon theMaterials Cloud.
• Open source: AiiDA is released under theMIT open source license

Please see AiiDA'sdocumentation.

The AiiDA team appreciates help from a wide range of different backgrounds.Small improvements of the documentation or minor bug fixes are always welcome.

Please see theContributor wiki on how to get started.

If you are experiencing problems with your AiiDA installation, please refer to theFAQ page of the documentation.For any other questions, discussion and requests for support, please visit theDiscourse server.

If you use AiiDA in your research, please consider citing the following publications:

• S. P. Huberet al.,AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data7, 300 (2020); DOI:10.1038/s41597-020-00638-4
• M. Uhrinet al.,Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science187, 110086 (2021); DOI:10.1016/j.commatsci.2020.110086

If the ADES concepts are referenced, please also cite:

• Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari,and Boris Kozinsky,AiiDA: automated interactive infrastructure and database for computational science, Computational Materials Science111, 218-230 (2016); DOI:10.1016/j.commatsci.2015.09.013

AiiDA is distributed under the MIT open source license (seeLICENSE.txt).For a list of other open source components included in AiiDA, seeopen_source_licenses.txt.

AiiDA is aNumFOCUS Affiliated Project and supported by theMARVEL National Centre of Competence in Research, theMaX European Centre of Excellence and by a number of other supporting projects, partners and institutions, whose complete list is available on theAiiDA website acknowledgements page.