aiida-core

AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.

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Project description

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, PBS Pro, torque, SGE or LSF out of the box.
Plugin interface: Extend AiiDA with plugins 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.
Open source: AiiDA is released under the MIT open source license

Installation

Please see AiiDA's documentation.

How to contribute

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 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.

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
AiiDA < 1.0: 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); DOI: 10.1016/j.commatsci.2015.09.013

License

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

Acknowledgements

AiiDA is a NumFOCUS Affiliated Project and 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.

Project details

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Project links

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Release history Release notifications | RSS feed

2.6.3

Nov 6, 2024

2.6.2

Aug 7, 2024

2.6.1

Jul 1, 2024

2.6.0

Jul 1, 2024

2.5.2

Jun 6, 2024

2.5.1

Jan 31, 2024

2.5.0

Dec 20, 2023

2.4.3

Jan 17, 2024

2.4.2

Nov 30, 2023

2.4.1

Nov 15, 2023

2.4.0

Jun 23, 2023

2.3.1

May 22, 2023

2.3.0

Apr 17, 2023

2.2.2

Feb 10, 2023

2.2.1

Dec 22, 2022

2.2.0

Dec 13, 2022

2.1.2

Nov 14, 2022

2.1.1

Nov 10, 2022

2.1.0

Nov 7, 2022

2.0.4

Sep 23, 2022

2.0.3

Aug 9, 2022

2.0.2

Jul 13, 2022

2.0.1

Apr 28, 2022

2.0.0

Apr 27, 2022

2.0.0b1 pre-release

Mar 16, 2022

1.6.9

Aug 3, 2022

1.6.8

Mar 25, 2022

1.6.7

Mar 7, 2022

1.6.6

Mar 7, 2022

1.6.5

Aug 13, 2021

1.6.4

Jun 23, 2021

1.6.3

Apr 28, 2021

1.6.2 yanked

Apr 27, 2021

Reason this release was yanked:

This release contains a critical bug that has been fixed in v1.6.3.

1.6.1

Mar 31, 2021

1.6.0

Mar 18, 2021

This version

1.5.3

Aug 13, 2021

1.5.2

Dec 8, 2020

1.5.0

Nov 13, 2020

1.4.4

Dec 7, 2020

1.4.3

Nov 6, 2020

1.4.2

Oct 4, 2020

1.4.1

Sep 28, 2020

1.4.0

Sep 24, 2020

1.3.1

Aug 27, 2020

1.3.0

Jul 1, 2020

1.2.1

Apr 22, 2020

1.2.0

Apr 15, 2020

1.1.1

Mar 3, 2020

1.1.0

Feb 12, 2020

1.0.1

Dec 2, 2019

1.0.0

Oct 31, 2019

1.0.0b6 pre-release

Aug 29, 2019

1.0.0b5 pre-release

Jul 16, 2019

1.0.0b4 pre-release

Jun 24, 2019

1.0.0b3 pre-release

May 15, 2019

1.0.0b2 pre-release

Apr 10, 2019

1.0.0b1 pre-release

Mar 12, 2019

1.0.0a4 pre-release

Nov 5, 2018

1.0.0a3 pre-release

Oct 17, 2018

1.0.0a2 pre-release

Jul 13, 2018

1.0.0a1 pre-release

Jun 6, 2018

0.12.5

Jun 8, 2020

0.12.4

Jul 30, 2019

0.12.3

Mar 2, 2019

0.12.2

Aug 30, 2018

0.12.1

Jun 18, 2018

0.12.0

May 2, 2018

0.11.4

Apr 3, 2018

0.11.3

Mar 28, 2018

0.11.2

Mar 14, 2018

0.11.1

Mar 12, 2018

0.11.0

Jan 16, 2018

0.10.1

Dec 22, 2017

0.10.0

Nov 20, 2017

0.10.0rc3 pre-release

Nov 15, 2017

0.10.0rc2 pre-release

Oct 27, 2017

0.10.0rc1 pre-release

Oct 25, 2017

0.9.1

Sep 2, 2017

0.9.0

Jun 15, 2017

0.8.1

May 19, 2017

0.8.0

Apr 24, 2017

0.8.0rc2 pre-release

Mar 24, 2017

0.8.0rc1 pre-release

Mar 22, 2017

0.7.1.1

Apr 15, 2019

0.7.0.1

Apr 15, 2019

0.6.0.1

Apr 15, 2019

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