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aiida-quantumespresso

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The official AiiDA plugin for Quantum ESPRESSO

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Versions collected1
Direct dependencies22From release 5.1.0
Last observed21 Oct, 11:01 UTC

README

Version 5.1.0 documentation

aiida-quantumespresso

PyPI version PyPI pyversions Build Status Docs status

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-quantumespresso v4.0, the last three minor versions of Quantum ESPRESSO are supported. Older versions are supported up to a maximum of two years.

PluginAiiDAPythonQuantum ESPRESSO
5.1 < 6.0Compatibility for v5.0PyPI pyversionsQuantum ESPRESSO compatibility
5.0 < 5.1Compatibility for v5.0PyPI pyversionsQuantum ESPRESSO compatibility
4.16 < 5.0Compatibility for v4.0PyPI pyversionsQuantum ESPRESSO compatibility
4.11 < 4.16Compatibility for v4.0PyPI pyversionsQuantum ESPRESSO compatibility
4.8 < 4.11Compatibility for v4.0PyPI pyversionsQuantum ESPRESSO compatibility
4.5 < 4.8Compatibility for v4.0PyPI pyversionsQuantum ESPRESSO compatibility
4.3 < 4.5Compatibility for v4.0PyPI pyversionsQuantum ESPRESSO compatibility
4.0 < 4.3Compatibility for v4.0PyPI pyversionsQuantum ESPRESSO compatibility

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"

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Versions 1

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VersionPublishedDirect dependenciesOpen version
5.1.024 Sept 202622
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aiidateam/aiida-quantumespresso

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Observed since 21 Oct, 11:01 UTC

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package:22ba74bbc0ac83dbeda777e9ab3037894dfcfb36c262d3d34f8df1c2a6e354e4