aiida-quantumespresso 5.0.0rc1

The official AiiDA plugin for Quantum ESPRESSO

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-quantumespresso v4.0, 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
>= 4.16
4.11 < 4.16
4.8 < 4.11
4.5 < 4.8
4.3 < 4.5
4.0 < 4.3

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"