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

👥 Open source

The AiiDA framework is released under the open-source MIT license, to let the community benefit the most from it.

In this way, not only we provide libraries for data manipulation, for the creation and handling of new calculations and for the management of computational resources, but we grant the users full control of their own data and the possibility of a seamless data-sharing.

Some very advanced components developed by the THEOS and MARVEL groups at EPFL will be initially released under a EPFL license, where the source code is free to be used for academics. These components will remain under the EPFL licence for a limited period of time, and will eventually be re-licensed under MIT and released with the MIT core code.