Python Shell
Latest commit b97badf Apr 11, 2017 @giovannipizzi giovannipizzi committed on GitHub Merge pull request #491 from greschd/explicit_raise_from_error
Explicitly raise from thrown error



Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a sophisticated framework designed from scratch to be a flexible and scalable infrastructure for computational science. Being able to store the full data provenance of each simulation, and based on a tailored database solution built for efficient data mining implementations, AiiDA gives the user the ability to interact seamlessly with any number of HPC machines and codes thanks to its flexible plugin interface, together with a powerful workflow engine for the automation of simulations.

The official homepage is at

The code is hosted on GitHub at

The documentation is hosted on Read The Docs at:

How to cite AiiDA

If you use AiiDA in your research, please consider citing the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016);;


The terms of the AiiDA license can be found in the LICENSE.txt file.