Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.

Journal ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci. 111, 218-230 (2016)

Open access link: arXiv:1504.0116




AiiDA plugins provide interfaces with external codes as well as new features. All plugins are listed on the AiiDA plugin registry.

Quantum Mobile virtual machine

If you would like to give AiiDA a try without having to install it first, consider downloading Quantum Mobile: a virtual machine based on Ubuntu Linux that comes pre-installed with a collection of quantum simulation codes  (Quantum ESPRESSO, Yambo, Fleur, Siesta, cp2k, Wannier90). All codes are set up and ready to be used through the AiiDA.

AiiDA tutorials

See the tutorials page for downloadable AiiDA tutorials.

Version History

See also the list of releases on GitHub and PyPI.

License note

The core of the AiiDA engine (“aiida_core”) is released under the MIT License.
The MIT License (also called Expat) is an open source license that essentially grants you the right of dealing in the software without restrictions, as long as the original copyright notice and the name of the copyright holder is included in derivatives of the software. It is very similar to the BSD Licenses, the main differences being that the MIT License explicitly describes the usage permissions and does not limit the use of the copyright holder name.