This is the official AiiDA plugin for Quantum ESPRESSO.
Install the package following the instructions in the documentation.
Go through the quick start tutorial to understand the basics.
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 < 5.0 |
 |
 |
 |
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.
Great that you want to contribute! See the developer guide in the documentation for instructions.
The aiida-quantumespresso plugin package is released under the MIT license.
See the LICENSE.txt file for more details.
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" |  |