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


The code documentation is available on Read the Docs.

A general overview of the vision for AiiDA and its implementation can be found in the article published on Computational Materials Science (see also the open-access version on arXiv); the ADES model it postulates (Automation, Data, Environment, and Sharing) is sketched below.

A mailing list is available for general announcements and questions related to AiiDA.


The ADES pillars: Automation, Data, Environment, Sharing