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

🔗 HPC Interface

Abstracting the clusters from your codes is key to speed up your research and help you focus on the physics rather than spending your time to study the documentation of your cluster. With AiiDA all tasks can be performed locally, and AiiDA will automatically take care of the management of data and their transfer to/from the clusters.

Once you provide to AiiDA the parameters for the calculation to be run, AiiDA prepares the required input files in the proper format, sends them to the cluster and submits a new job. In the meantime a background daemon monitors the status of calculations queued or running on the clusters and is ready to retrieve and parse the relevant files as soon as a calculation finishes.

Every cluster is different and several schedulers exists. Thanks to a flexible plugin architecture, any cluster can be used with AiiDA. We support the most common schedulers with the distributed version of AiiDA, but any other can be supported by writing a simple plugin.