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


MaX prize for flagship codes application

👤 🕔 July 19, 2017 Comments Off on MaX prize for flagship codes application

MaX – Materials at the Exascale aims at enabling advancements in materials research via high-performance and high-throughput computing towards the exascale. Its activities are largely centered on frontier developments and applications of four MaX flagship codes, Quantum ESPRESSO, SIESTA, Fleur, Yambo, and the workflow manager, AiiDA.

With this call, MaX establishes a prize to recognize frontier research, performed anywhere in the world, that is enabled by Quantum ESPRESSO, SIESTA, Fleur, Yambo, Aiida, and/or contributes to their advancement. For more information, please visit