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 v0.12.2 was released on 30-Aug-2018 (Release notes).


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

Some of the plugins that used to be part of aiida_core are now moved in independent repositories (see release notes for v.0.10.0).

Downloadable tutorial

A downloadable tutorial can be obtained on our tutorials page.

Quantum Mobile virtual machine

Quantum Mobile is a virtual machine based on Ubuntu Linux that comes with a collection of quantum simulation codes  (Quantum ESPRESSO, Yambo, Fleur, Siesta, cp2k). All codes are set up and ready to be used through the AiiDA.

Quantum Mobile may be useful for exercises in physics, chemistry and materials science courses, for running quantum simulations without any setup, for experimenting with new codes, but also for managing production simulations on external supercomputers through AiiDA.

Go to download page.

Previous versions

  • AiiDA (aiida_core) v0.12.1, released on 18-Jun-2018
  • AiiDA (aiida_core) v0.12.0, released on 2-May-2018
  • AiiDA (aiida_core) v0.11.4, released on 3-Apr-2018
  • AiiDA (aiida_core) v0.11.3, released on 28-Mar-2018
  • AiiDA (aiida_core) v0.11.2, released on 14-Mar-2018
  • AiiDA (aiida_core) v0.11.1, released on 12-Mar-2018
  • AiiDA (aiida_core) v0.11.0, released on 16-Jan-2018
  • AiiDA (aiida_core) v0.10.1, released on 22-Dec-2017
  • AiiDA (aiida_core) v0.10.0, released on 20-Nov-2017
  • AiiDA (aiida_core) v0.9.1, released on 2-Sep-2017
  • 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.