index.rst

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      .. rubric:: AiiDA

      An open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and
      reproducing the complex workflows associated with modern computational science and all associated data (see :ref:`features<intro>`).

      **aiida-core version:** |release|

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   .. grid-item-card:: :fa:`circle-play;mr-1` Introduction
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      Overview of what AiiDA is and what it can do.

      +++++++++++++++++++++++++++++++++++++++++++++

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         To the introduction

   .. grid-item-card:: :fa:`rocket;mr-1` Installation
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      Installation guides and troubleshooting.

      +++++++++++++++++++++++++++++++++++++++++++++

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         To the installation guides

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      Concrete step-by-step examples.

      +++++++++++++++++++++++++++++++++++++++++++++

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         To the tutorials

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      Learn how to use AiiDA to power your own work.

      +++++++++++++++++++++++++++++++++++++++++++++

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         To the how-to guides

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      Background information on AiiDA concepts.

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   .. grid-item-card:: :fa:`sitemap;mr-1` Internal Architecture
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      Detailed information on AiiDA's design and architecture.

      +++++++++++++++++++++++++++++++++++++++++++++

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         To the architecture guide

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      Commonly used AiiDA plugins to extend core functionality

      +++++++++++++++++++++++++++++++++++++++++++++

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         To the plugin overview

   .. grid-item-card:: :fa:`cogs;mr-1` API Reference
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      Comprehensive documentation of CLI, Python API and REST API.

      +++++++++++++++++++++++++++++++++++++++++++++

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         To the reference guide

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Need support?

For any questions, discussions and requests for support, please visit the Discourse forum.

Development Contributions

Saw a typo in the documentation? Want to improve the code? Help is always welcome, get started with the contributing guidelines.

.. toctree::
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   intro/index
   installation/index
   tutorials/index
   howto/index
   topics/index
   internals/index
   reference/core_plugins
   reference/index

How to cite

If you use AiiDA for your research, please cite the following work:

Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, and Giovanni Pizzi, 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

Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni Pizzi, 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

If the ADES concepts are referenced, please also cite:

Pizzi, Giovanni, 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

Acknowledgements

AiiDA is supported by the MARVEL National Centre of Competence in Research, the MaX European Centre of Excellence and by a number of other supporting projects, partners and institutions, whose complete list is available on the AiiDA website acknowledgements page.

AiiDA is a NumFOCUS Affiliated Project. Visit numfocus.org for more information.