AiiDA
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

Posts

New paper on the integration of AiiDA with the TCOD database

👤 🕔 November 17, 2017 Comments Off on New paper on the integration of AiiDA with the TCOD database

A new paper describing the integration of AiiDA with the TCOD database is now online. The implementation is already part of AiiDA!

This gives the possibility to researchers to have full FAIR compliance for their research data.

Reference: A. Merkys, N. Mounet, A. Cepellotti, N. Marzari, S. Gra┼żulis, G. Pizzi, J. Cheminf. 9, 56 (2017), http://doi.org/10.1186/s13321-017-0242-y