AiiDA plugin for the first-principles calculation of Hubbard parameters.
This is also the official AiiDA plugin for the HP code of Quantum ESPRESSO.
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The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.
| Plugin | AiiDA | Python | Quantum ESPRESSO |
|---|---|---|---|
>= v0.6.0 |
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v0.3.0 <= v0.5.0 |
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v0.1.0 <= v0.2.0 |
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To install using pip, simply execute:
pip install aiida-hubbard
or when installing from source:
git clone https://github.com/aiidateam/aiida-hubbard
pip install aiida-hubbard
Pseudopotentials are installed and managed through the aiida-pseudo plugin.
The easiest way to install pseudopotentials, is to install a version of the SSSP through the CLI of aiida-pseudo.
Simply run
aiida-pseudo install sssp
to install the default SSSP version.
List the installed pseudopotential families with the command aiida-pseudo list.
You can then use the name of any family in the command line using the -F flag.
Great that you want to contribute! See the developer guide in the documentation for instructions.