Automated Interactive Infrastructure and Database for Computational Science

Welcome to AiiDA’s documentation!

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 software is available at http://www.aiida.net.

If you use AiiDA for your research, please cite 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); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

This is the documentation of the AiiDA framework. For the first setup, configuration and usage, refer to the user’s guide below.

If, instead, you plan to add new plugins, or you simply want to understand AiiDA internals, refer to the developer’s guide.

User’s guide

Developer’s guide

Indices and tables