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


Latest release

The latest version v0.9.1 was released on 2-Sep-2017 (Release notes).

If you are upgrading from a previous version and don’t want to reinstall everything from scratch, please read this.


A number of features and plugins are provided as external packages, some maintained by the AiiDA team, others by external contributors. Please see the plugins page.

The plugins that were part of AiiDA EPFL (“aiida_epfl”) are now included in “aiida_core”.

Previous versions

  • AiiDA (aiida_core) v0.9.0, released on 15-Jun-2017
  • AiiDA (aiida_core) v0.8.1, released on 24-Apr-2017
  • AiiDA (aiida_core) v0.7.1, released on 29-Sep-2016
  • AiiDA (aiida_core) v0.7.0, released on 10-Aug-2016
  • AiiDA (aiida_core) v0.5.0, released on 17-Dec-2015
  • AiiDA (aiida_core) v0.4.1, released on 8-Apr-2015
  • AiiDA (aiida_core) v0.4.0, released on 27-Feb-2015

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.