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

Recent news & events

Feedback form

In order to make it easy for AiiDA users to give feedback and suggestions on...

Quantum Mobile virtual machine released (v. 17.11.0)

We are releasing the first version of the Quantum Mobile Virtual Machine, supported by the...

New release AiiDA 0.10.0

A new AiiDA release v0.10.0 is available! You can find more information at our download...

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....

Open position in the AiiDA team in collaboration with ChemAlive

Integration of AiiDA’s Automation Tools and ChemAlive’s Cloud Quantum Chemistry Platform An open position for...

Outcome of the AiiDA coding week – video

A lot of nice things happened during the second AiiDA coding week – watch this...

New release AiiDA 0.9.1

A new AiiDA release v0.9.1 is available! You can find more information at our download...

MaX prize for flagship codes application

MaX – Materials at the Exascale aims at enabling advancements in materials research via high-performance...