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. For any other questions, discussion and requests for support, please visit the Discourse server.
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
- 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
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
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.
Release files for aiida-core 2.9.4
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| aiida_core-2.9.4.tar.gz | 1.1 MB | With provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aiida_core-2.9.4-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 2.6 MB
Release files / aiida_core-2.9.4.tar.gz
| Download URL | aiida_core-2.9.4.tar.gz |
|---|---|
| Size | 1.1 MB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.16
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Provenance
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Transparency logRelease files / aiida_core-2.9.4-py3-none-any.whl
| Download URL | aiida_core-2.9.4-py3-none-any.whl |
|---|---|
| Size | 1.5 MB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
ebaa5cf66b639676dabf43cc80a9efba2db9fa063dbd26d123fcdb87af629d73
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.16
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 22, 2026.
Transparency logSecurity for aiida-core 2.9.4
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
Full provenance
All 2 files in this release have been uploaded with provenance metadata.
Attestation for aiida_core-2.9.4.tar.gz
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 22, 2026.
Transparency logA note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
