Automated Interactive Infrastructure and Database for Computational Science

If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)



Further resources

  • AiiDA plugin registry: AiiDA plugins provide interfaces with external codes as well as new features.
  • AiiDA tutorials: Tutorials with downloadable materials and virtual environments
  • Quantum Mobile: A virtual machine based on Ubuntu Linux that comes pre-installed with AiiDA and a number of simulation codes.

Compatibility timeline

  • 14-Apr-2023 Drop of support for Python 3.8 by aiida-core.
  • 21-Jun-2022 Drop of support for numpy 1.19 by aiida-core (end of life).
  • 26-Dec-2021 Drop of support for Python 3.7 by aiida-core.
  • 22-Dec-2021 Drop of support for numpy 1.18 by aiida-core (end of life).
  • 26-Jul-2021 Drop of support for numpy 1.17 by aiida-core (end of life).
  • 13-Jan-2021 Drop of support for Python 3.6 by aiida-core.
  • 13-Sep-2020 Python 3.5 reaches end of life and is no longer supported by aiida-core.
  • 01-Jul-2020 Security and bug fix releases on aiida-core 1.0.x with Python 2.7 support are discontinued.
  • 01-May-2020 Security and bug fix releases on aiida-core 0.12.x are discontinued.
  • 01-Jan-2020 The support for Python 2.7 in the 1.x release line is officially discontinued from 1.1.x onwards. Major security and bug fixes will continue to be released on aiida-core 1.0.x (with Python 2.7 support).

AiiDA adops the python/numpy compatibility timeline specified in NEP 29.

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.