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

🌎 Browse and query

Our modern infrastructure for numerical simulations AiiDA is built on top of a unique database solution developed in house, which takes all the benefits of a NoSQL database without sacrificing the powerful querying capabilities of relational databases. Each object in AiiDA is represented by a node in a hybrid graph-database, whether this object represents input parameters, output data or calculations.

Each node can contain data in the form of an arbitrary (and personalizable) number of key-values pairs, where values can be any of the basic python datatypes (like floats, strings, dictionaries, …). The user has the ability to search inside this graph with the relational engine chosen during the installation and finally obtain the results matching the queries of a scientific research.

Thanks to the graph-like data structure of the database and the user-friendly libraries provided by AiiDA, the user will be able to browse among millions of records in a very simple and intuitive way, and, for the most sophisticated queries, all the SQL features are available to find any needle in the haystack.