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

See the AiiDA plugin registry  [RAW JSON aiida-registry]


Note for developers

In order to get started with developing a new AiiDA plugin, please see the developer section in the AiiDA documentation.

When starting to develop a new plugin, please register them on the aiida-registry right away in order to “reserve” the name for your plugin as well as to make the community aware of your effort.