Metadata-Version: 2.1
Name: aiida-yambo-wannier90
Version: 0.1.0b0
Summary: Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo
Keywords: aiida,plugin
Author: The AiiDA Team
Requires-Python: >=3.7
Description-Content-Type: text/markdown
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Requires-Dist: aiida-core>=1.6.4,<3
Requires-Dist: voluptuous
Requires-Dist: aiida-yambo>=1.3.0
Requires-Dist: aiida-wannier90-workflows>=1.0.1
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: sphinxcontrib-contentui ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive ; extra == "docs"
Requires-Dist: furo ; extra == "docs"
Requires-Dist: markupsafe<2.1 ; extra == "docs"
Requires-Dist: pre-commit~=2.17 ; extra == "pre-commit"
Requires-Dist: pylint>=2.5.0,<2.9 ; extra == "pre-commit"
Requires-Dist: pgtest~=1.3.1 ; extra == "testing"
Requires-Dist: wheel~=0.31 ; extra == "testing"
Requires-Dist: coverage[toml] ; extra == "testing"
Requires-Dist: pytest~=6.0 ; extra == "testing"
Requires-Dist: pytest-cov ; extra == "testing"
Requires-Dist: pytest-regressions ; extra == "testing"
Project-URL: Source, https://github.com/aiidaplugins/aiida-yambo-wannier90
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing

# 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

