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 release AiiDA v0.12.0

👤 🕔 May 2, 2018 Comments Off on New release AiiDA v0.12.0

A new AiiDA release v0.12.0 is available! You can find more information at our download page.

This is a minor release with various bug fixes, improvements and the implementation of a caching mechanism. This mechanism allows AiiDA to skip calculations that have already been successfully completed before, for example when rerunning a workchain that crashed at a late stage. With this feature, especially during plugin development, a lot of valuable computer time can be saved. For more details on this new powerful feature of AiiDA, please refer to the documentation

A detailed overview of a all the changes can be found in the change log on GitHub.