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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:

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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.


This work is supported by the [MARVEL National Centre for Competency in Research](<>) funded by the [Swiss National Science Foundation](<>), as well as by the [MaX European Centre of Excellence](<>) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.

![MARVEL](docs/source/images/MARVEL.png) ![MaX](docs/source/images/MaX.png)

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