Metadata-Version: 2.4
Name: aiidalab-qe-hp
Version: 0.1.5
Summary: AiiDALab plugin for Quantum ESPRESSO Hubbard parameters (HP) calculations.
Keywords: aiida,workflows,core-level,spectroscopy
Author-email: Xing Wang <xingwang1991@gmail.com>
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering
License-File: LICENSE
Requires-Dist: aiida-core>=2.3
Requires-Dist: aiida-quantumespresso>=4.10,<4.13
Requires-Dist: aiida-hubbard==0.3.0
Requires-Dist: weas-widget>=0.2.6
Requires-Dist: table-widget>=0.0.3
Requires-Dist: mypy==1.6.1 ; extra == "dev"
Requires-Dist: pre-commit~=3.2 ; extra == "dev"
Requires-Dist: pytest~=7.4 ; extra == "dev"
Requires-Dist: pytest-regressions~=2.2 ; extra == "dev"
Requires-Dist: sphinx~=4.5.0 ; extra == "docs"
Requires-Dist: sphinx-design~=0.4.1 ; extra == "docs"
Requires-Dist: pydata-sphinx-theme~=0.13.3 ; extra == "docs"
Project-URL: documentation, https://aiidalab-qe-hp.readthedocs.io/
Project-URL: homepage, https://github.com/superstar54/aiidalab-qe-hp
Project-URL: source, https://github.com/superstar54/aiidalab-qe-hp
Project-URL: tracker, https://github.com/superstar54/aiidalab-qe-hp/issues
Provides-Extra: dev
Provides-Extra: docs

# AiiDAlab QE app Hubbard parameters plugin

A plugin for running Hubbard parameters calculations inside the AiiDAlab Quantum ESPRESSO App.


## Installation
You can install the plugin from the `Plugin store` of the AiiDAlab QE app.

If you want to install manually, run

```shell
pip install aiidalab-qe-hp
```
then restart the AiiDA daemon
```shell
verdi daemon restart
```

## Documentation
Please refer to the [documentation](https://aiidalab-qe-hp.readthedocs.io/en/latest/) for more information on how to use this plugin.

## Cite

If you use the AiiDAlab QE app in your research, please cite:

<div style="padding: 6px 20px 0;">
  Wang, X., Bainglass, E., Bonacci, M., Ortega-Guerrero, A. et al.<br />
  Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app<br />
  <em>npj. Comput. Mater.</em> <b>12</b>, 72 (2026).
  <a href="https://doi.org/10.1038/s41524-025-01936-4" target="_blank">
    https://doi.org/10.1038/s41524-025-01936-4
  </a>
  <br /><br />

  Bastonero, L., Malica, C., Macke, E., Bercx, M., Huber, S., Timrov, I., Marzari, N.<br />
  First-principles Hubbard parameters with automated and reproducible workflows<br />
  <em>npj. Comput. Mater.</em> <b>11</b>, 183 (2025).
  <a href="https://doi.org/10.1038/s41524-025-01685-4" target="_blank">
    https://doi.org/10.1038/s41524-025-01685-4
  </a>
</div>

