aiida-quantumespresso
This is the official AiiDA plugin for Quantum ESPRESSO.
💾 Installation
Install the package following the instructions in the documentation.
🚀 Get started/Tutorials
Go through the quick start tutorial to understand the basics.
🤝 Compatibility with other codes
The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.
[!NOTE] Starting from
aiida-quantumespressov4.0, the last three minor versions of Quantum ESPRESSO are supported. Older versions are supported up to a maximum of two years.
| Plugin | AiiDA | Python | Quantum ESPRESSO |
|---|---|---|---|
>= 5.0 |
 |
 |
 |
4.16 < 5.0 |
 |
|
|
4.11 < 4.16 |
|
 |
 |
4.8 < 4.11 |
|
|
 |
4.5 < 4.8 |
|
 |
 |
4.3 < 4.5 |
![Compatibility for v4.0][AiiDA v4.0] | |
![Quantum ESPRESSO compatibility][QE v6.6-7.3] |
4.0 < 4.3 |
![Compatibility for v4.0][AiiDA v4.0] | |
![Quantum ESPRESSO compatibility][QE v6.6-7.1] |
For the compatibility of older aiida-quantumespresso versions, we refer to the documentation.
🙌 Contributing
Great that you want to contribute! See the developer guide in the documentation for instructions.
📜 License
The aiida-quantumespresso plugin package is released under the MIT license.
See the LICENSE.txt file for more details.
🙏 Acknowledgements
We acknowledge support from:
| NCCR MARVEL funded by the Swiss National Science Foundation |  |
| EU Centre of Excellence "MaX – Materials Design at the Exascale"(Horizon 2020 EINFRA-5, Grant No. 676598; H2020-INFRAEDI-2018-1, Grant No. 824143; HORIZON-EUROHPC-JU-2021-COE-1, Grant No. 101093374) |  |
| European Union's Horizon 2020 research and innovation programme (Grant No. 957189, project BIG-MAP, also part of the BATTERY 2030+ initiative, Grant No. 957213) |  |
| Swissuniversities P-5 project "Materials Cloud" |  |
5 maintainers
Release files for aiida-quantumespresso 5.0.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| aiida_quantumespresso-5.0.0.tar.gz | 712.4 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aiida_quantumespresso-5.0.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 1.5 MB
Release files / aiida_quantumespresso-5.0.0.tar.gz
| Download URL | aiida_quantumespresso-5.0.0.tar.gz |
|---|---|
| Size | 712.4 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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|
|
BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.12
|
Provenance
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PyPI Publish Attestation
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Signed by GitHub Actions, verified by PyPI on May 13, 2026.
Transparency logRelease files / aiida_quantumespresso-5.0.0-py3-none-any.whl
| Download URL | aiida_quantumespresso-5.0.0-py3-none-any.whl |
|---|---|
| Size | 793.8 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
818600ccdd726607e5f90d51989e4cfe77bc87e6580a8111958d810cd35515da
|
|
BLAKE2b-256 checksum How to use checksums |
3c135952855c9ea720328f11b94624078f2546d75d35d15baec4d6def8fc5629
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.12
|
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 May 13, 2026.
Transparency log
