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

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AiiDA on the cover of the Comp. Mat. Sci. journal

👤 🕔 January 16, 2017 Comments Off on AiiDA on the cover of the Comp. Mat. Sci. journal

Starting this January, AiiDA graphs will be on the cover image of Computational Materials Science for the next series of issues (picture on the left).

Cover figure:

Cover of the Computational Materials Science journal (since Jan 2017). AiiDA graph: picture on the left.