| Name | aiida-core JSON |
| Version |
2.7.1
JSON |
| download |
| home_page | None |
| Summary | AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility. |
| upload_time | 2025-07-16 15:27:06 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| keywords |
aiida
workflows
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# <img src="https://raw.githubusercontent.com/aiidateam/aiida-core/main/docs/source/images/aiida-logo.svg" alt="AiiDA" width="200"/>
AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
| | |
|-----|----------------------------------------------------------------------------|
|Latest release| [](https://badge.fury.io/py/aiida-core) [](https://anaconda.org/conda-forge/aiida-core) [](https://pypi.python.org/pypi/aiida-core/) |
|Getting help| [](http://aiida-core.readthedocs.io/) [](https://aiida.discourse.group/)
|Build status| [](https://github.com/aiidateam/aiida-core/actions) [](https://codecov.io/gh/aiidateam/aiida-core) [Benchmarks](https://aiidateam.github.io/aiida-core/dev/bench/ubuntu-22.04/psql_dos/) |
|Activity| [](https://pypistats.org/packages/aiida-core) [](https://github.com/aiidateam/aiida-core/pulse)
|Community| [](https://aiida.discourse.group/) [](https://numfocus.org/sponsored-projects/affiliated-projects) [](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 [](http://makeapullrequest.com) [](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/).
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