AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
Workflows: Write complex, auto-documenting workflows in
python, linked to arbitrary executables on local and remote
computers. The event-based workflow engine supports tens of
thousands of processes per hour with full checkpointing.
Data provenance: Automatically track inputs, outputs & metadata
of all calculations in a provenance graph for full
reproducibility. Perform fast queries on graphs containing
millions of nodes.
HPC interface: Move your calculations to a different computer
by changing one line of code. AiiDA is compatible with schedulers
like SLURM, PBS
out of the box.
Plugin interface: Extend AiiDA with plugins 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 everyone
on the Materials Cloud.
Open source: AiiDA is released under the MIT open source license
Please see AiiDA's documentation.
How to contribute
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 the Contributor wiki on how to get started.
Frequently Asked Questions
If you are experiencing problems with your AiiDA installation, please refer to the FAQ page of the documentation.
How to cite
If you use AiiDA in your research, please consider citing the following publications:
AiiDA >= 1.0: S. P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020); DOI: 10.1038/s41597-020-00638-4
AiiDA >= 1.0: M. Uhrin et al., Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021); DOI: 10.1016/j.commatsci.2020.110086
AiiDA < 1.0: Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari,and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Computational Materials Science 111, 218-230 (2016); DOI: 10.1016/j.commatsci.2015.09.013
AiiDA is distributed under the MIT open source license (see
For a list of other open source components included in AiiDA, see
AiiDA is a NumFOCUS Affiliated Project and supported by the MARVEL National Centre of Competence in Research, the MaX European Centre of Excellence and by a number of other supporting projects, partners and institutions, whose complete list is available on the AiiDA website acknowledgements page.