aiida-wannier90-workflows 2.6.0
Advanced AiiDA workflows for Wannier90
Requires Python: >=3.9
Keywords: aiida, plugin, wannier90

# `aiida-wannier90-workflows`

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Advanced AiiDA workflows for automated Wannierisation.

The protocol for automating the construction of Wannier functions is discussed
in the articles listed in the [Support and citations](#support-and-citations).

## Installation

1. Install latest release by

   ```bash
   pip install aiida-wannier90-workflows
   ```

2. Or install the development version by

   ```bash
   git clone https://github.com/aiidateam/aiida-wannier90-workflows.git
   cd aiida-wannier90-workflows/
   pip install -e .
   ```

## Examples

See the [examples](examples/) folder on how to use the workflows.

## Support and citations

If you find this package useful, please cite the following articles

* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
  *Projectability disentanglement for accurate and automated electronic-structure Hamiltonians*, npj Computational Materials 9, 208 (2023)
  * <https://arxiv.org/abs/2303.07877>
  * <https://www.nature.com/articles/s41524-023-01146-w>
  * <https://archive.materialscloud.org/record/2023.117>
* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
  *Automated mixing of maximally localized Wannier functions into target manifolds*, npj Computational Materials 9, 206 (2023)
  * <https://arxiv.org/abs/2306.00678>
  * <https://www.nature.com/articles/s41524-023-01147-9>
  * <https://archive.materialscloud.org/record/2023.86>
* Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi,
  *Automated high-throughput Wannierisation*, npj Computational Materials 6, 66 (2020)
  * <https://arxiv.org/abs/1909.00433>
  * <https://www.nature.com/articles/s41524-020-0312-y>
  * <https://doi.org/10.24435/materialscloud:2019.0044/v2>