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https://github.com/aiidateam/aiida-core

The official repository for the AiiDA code
https://github.com/aiidateam/aiida-core

aiida computational-science data-provenance database provenance scheduler ssh workflow workflow-engine workflows

Last synced: 2 days ago
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The official repository for the AiiDA code

Host: GitHub
URL: https://github.com/aiidateam/aiida-core
Owner: aiidateam
License: other
Created: 2016-12-23T15:38:21.000Z (about 8 years ago)
Default Branch: main
Last Pushed: 2024-10-24T06:38:08.000Z (4 months ago)
Last Synced: 2024-10-25T01:28:13.523Z (4 months ago)
Topics: aiida, computational-science, data-provenance, database, provenance, scheduler, ssh, workflow, workflow-engine, workflows
Language: Python
Homepage: https://aiida-core.readthedocs.io
Size: 121 MB
Stars: 434
Watchers: 26
Forks: 187
Open Issues: 437
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- License: LICENSE.txt
- Code of conduct: CODE_OF_CONDUCT.md
- Codeowners: .github/CODEOWNERS
- Authors: AUTHORS.txt

Awesome Lists containing this project

awesome-workflow-engines - AiiDA - core.svg)](https://github.com/aiidateam/aiida-core) - Open source workflow manager for computational science with strong focus on performance, provenance, and extensibility. (Full fledged product)

README

        # 

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

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|Latest release| [![PyPI version](https://badge.fury.io/py/aiida-core.svg)](https://badge.fury.io/py/aiida-core) [![conda-forge](https://img.shields.io/conda/vn/conda-forge/aiida-core.svg?style=flat)](https://anaconda.org/conda-forge/aiida-core) [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-core.svg)](https://pypi.python.org/pypi/aiida-core/) |

|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-core/badge)](http://aiida-core.readthedocs.io/) [![Discourse status](https://img.shields.io/discourse/status?server=https%3A%2F%2Faiida.discourse.group%2F)](https://aiida.discourse.group/)

|Build status| [![Build Status](https://github.com/aiidateam/aiida-core/actions/workflows/ci-code.yml/badge.svg)](https://github.com/aiidateam/aiida-core/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-core/branch/main/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-core) [Benchmarks](https://aiidateam.github.io/aiida-core/dev/bench/ubuntu-22.04/psql_dos/) |

|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-core.svg?style=flat)](https://pypistats.org/packages/aiida-core) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-core.svg)](https://github.com/aiidateam/aiida-core/pulse)

|Community|  [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F&logo=discourse)](https://aiida.discourse.group/) [![Affiliated with NumFOCUS](https://img.shields.io/badge/NumFOCUS-affiliated%20project-orange.svg?style=flat&colorA=E1523D&colorB=007D8A)](https://numfocus.org/sponsored-projects/affiliated-projects) [![Twitter](https://img.shields.io/twitter/follow/aiidateam.svg?style=social&label=Follow)](https://twitter.com/aiidateam)

## 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).

For any other questions, discussion and requests for support, please visit the [Discourse server](https://aiida.discourse.group/).

## How to cite

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

 * 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)

 * 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)

If the ADES concepts are referenced, please also cite:

* 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/).