https://github.com/aiidaplugins/aiida-yambo-wannier90
Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo
https://github.com/aiidaplugins/aiida-yambo-wannier90
Last synced: about 1 month ago
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Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo
- Host: GitHub
- URL: https://github.com/aiidaplugins/aiida-yambo-wannier90
- Owner: aiidaplugins
- License: mit
- Created: 2022-02-21T13:05:39.000Z (about 3 years ago)
- Default Branch: main
- Last Pushed: 2024-02-19T10:44:57.000Z (over 1 year ago)
- Last Synced: 2025-03-17T16:17:47.066Z (2 months ago)
- Language: Python
- Homepage: https://aiida-yambo-wannier90.readthedocs.io/en/latest/
- Size: 2.31 MB
- Stars: 0
- Watchers: 2
- Forks: 1
- Open Issues: 3
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# aiida-yambo-wannier90
[![Build Status][ci-badge]][ci-link]
[![Coverage Status][cov-badge]][cov-link]
[![Docs status][docs-badge]][docs-link]
[![PyPI version][pypi-badge]][pypi-link]
Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo
## Features
* Wannier interpolation of GW band structure
## Repository contents
* [`examples/`](examples/): An example of how to submit workflows using this plugin
## Installation
```shell
pip install aiida-yambo-wannier90
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.workflows # should now show the workflows in the plugins
```
## Usage
Here goes a complete example of how to submit a test calculation using this plugin.
A quick demo of how to submit a calculation:
```shell
verdi daemon start # make sure the daemon is running
cd examples
./example_01.py # run test calculation
verdi process list -a # check record of calculation
```
## Development
```shell
git clone https://github.com/aiidaplugins/aiida-yambo-wannier90 .
cd aiida-yambo-wannier90
pip install --upgrade pip
pip install -e .[pre-commit,testing] # install extra dependencies
pre-commit install # install pre-commit hooks
pytest -v # discover and run all tests
```
## License
MIT
[ci-badge]: https://github.com/aiidaplugins/aiida-yambo-wannier90/workflows/ci/badge.svg?branch=main
[ci-link]: https://github.com/aiidaplugins/aiida-yambo-wannier90/actions
[cov-badge]: https://coveralls.io/repos/github/aiidaplugins/aiida-yambo-wannier90/badge.svg?branch=main
[cov-link]: https://coveralls.io/github/aiidaplugins/aiida-yambo-wannier90?branch=main
[docs-badge]: https://readthedocs.org/projects/aiida-yambo-wannier90/badge
[docs-link]: http://aiida-yambo-wannier90.readthedocs.io/
[pypi-badge]: https://badge.fury.io/py/aiida-yambo-wannier90.svg
[pypi-link]: https://badge.fury.io/py/aiida-yambo-wannier90