# <img src="http://www.aiida.net/wp-content/uploads/2020/06/logo_aiida.png" alt="AiiDA" width="200"/>

AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.

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## Features

 -   **Workflows:** Write complex, auto-documenting workflows in
     python, linked to arbitrary executables on local and remote
     computers. The event-based workflow engine supports tens of
     thousands of processes per hour with full checkpointing.
 -   **Data provenance:** Automatically track inputs, outputs & metadata
     of all calculations in a provenance graph for full
     reproducibility. Perform fast queries on graphs containing
     millions of nodes.
 -   **HPC interface:** Move your calculations to a different computer
     by changing one line of code. AiiDA is compatible with schedulers
     like [SLURM](https://slurm.schedmd.com), [PBS
     Pro](https://www.pbspro.org/),
     [torque](http://www.adaptivecomputing.com/products/torque/),
     [SGE](http://gridscheduler.sourceforge.net/) or
     [LSF](https://www.ibm.com/support/knowledgecenter/SSETD4/product_welcome_platform_lsf.html)
     out of the box.
 -   **Plugin interface:** Extend AiiDA with [plugins](https://aiidateam.github.io/aiida-registry/) for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more.
 -   **Open Science:** Export subsets of your provenance graph and share them with peers or make them available online for everyone
     on the [Materials Cloud](https://www.materialscloud.org).
 -   **Open source:** AiiDA is released under the [MIT open source license](LICENSE.txt)

## Installation

Please see AiiDA's [documentation](https://aiida-core.readthedocs.io/en/latest/).

## How to contribute [![PRs Welcome](https://img.shields.io/badge/PRs-welcome-brightgreen.svg?style=flat-square)](http://makeapullrequest.com) [![GitHub issues by-label](https://img.shields.io/github/issues/aiidateam/aiida-core/good%20first%20issue)](https://github.com/aiidateam/aiida-core/issues?q=is%3Aissue+is%3Aopen+label%3A%22good+first+issue%22)

The AiiDA team appreciates help from a wide range of different backgrounds.
Small improvements of the documentation or minor bug fixes are always welcome.

Please see the [Contributor wiki](https://github.com/aiidateam/aiida-core/wiki) on how to get started.

## Frequently Asked Questions

If you are experiencing problems with your AiiDA installation, please refer to the [FAQ page of the documentation](https://aiida-core.readthedocs.io/en/latest/howto/faq.html).

## How to cite

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

 * **AiiDA >= 1.0**: S. P. Huber *et al.*, *AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*, Scientific Data **7**, 300 (2020); DOI: [10.1038/s41597-020-00638-4](https://doi.org/10.1038/s41597-020-00638-4)
 * **AiiDA >= 1.0**: M. Uhrin *et al.*, *Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*, Computational Materials Science **187**, 110086 (2021); DOI: [10.1016/j.commatsci.2020.110086](https://doi.org/10.1016/j.commatsci.2020.110086)
 * **AiiDA < 1.0**: Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari,and Boris Kozinsky, *AiiDA: automated interactive infrastructure and database for computational science*, Computational Materials Science **111**, 218-230 (2016); DOI: [10.1016/j.commatsci.2015.09.013](https://doi.org/10.1016/j.commatsci.2015.09.013)

## License

AiiDA is distributed under the MIT open source license (see [`LICENSE.txt`](LICENSE.txt)).
For a list of other open source components included in AiiDA, see [`open_source_licenses.txt`](open_source_licenses.txt).

## Acknowledgements

AiiDA is a [NumFOCUS Affiliated Project](https://www.numfocus.org) and supported by the [MARVEL National Centre of Competence in Research](http://www.marvel-nccr.ch), the [MaX European Centre of Excellence](http://www.max-centre.eu) and by a number of other supporting projects, partners and institutions, whose complete list is available on the [AiiDA website acknowledgements page](http://www.aiida.net/acknowledgements/).