https://github.com/aiidateam/aiida-wannier90-workflows

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
https://github.com/aiidateam/aiida-wannier90-workflows

Last synced: about 2 months ago
JSON representation

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code

• Host: GitHub
• URL: https://github.com/aiidateam/aiida-wannier90-workflows
• Owner: aiidateam
• License: other
• Created: 2020-03-17T08:40:23.000Z (about 5 years ago)
• Default Branch: main
• Last Pushed: 2025-02-14T09:33:02.000Z (3 months ago)
• Last Synced: 2025-03-31T04:07:45.957Z (about 2 months ago)
• Language: Python
• Homepage: http://aiida-wannier90-workflows.readthedocs.io/
• Size: 4.55 MB
• Stars: 17
• Watchers: 6
• Forks: 18
• Open Issues: 8
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.txt

Awesome Lists containing this project

README

        
# `aiida-wannier90-workflows`

|     | |

|-----|----------------------------------------------------------------------------|

|Latest release| [![PyPI version](https://badge.fury.io/py/aiida-wannier90-workflows.svg)](https://badge.fury.io/py/aiida-wannier90-workflows) [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-wannier90-workflows.svg)](https://pypi.python.org/pypi/aiida-wannier90-workflows/) |

|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-wannier90-workflows/badge)](http://aiida-wannier90-workflows.readthedocs.io/) [![Google Group](https://img.shields.io/badge/-Google%20Group-lightgrey.svg)](https://groups.google.com/forum/#!forum/aiidausers)

|Build status| [![Build Status](https://github.com/aiidateam/aiida-wannier90-workflows/actions/workflows/ci.yml/badge.svg)](https://github.com/aiidateam/aiida-wannier90-workflows/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/branch/main/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/tree/main) |

|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-wannier90-workflows.svg?style=flat)](https://pypistats.org/packages/aiida-wannier90-workflows) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-wannier90-workflows.svg)](https://github.com/aiidateam/aiida-wannier90-workflows/pulse)

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)

  * 

  * 

  * 

* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,

  *Automated mixing of maximally localized Wannier functions into target manifolds*, npj Computational Materials 9, 206 (2023)

  * 

  * 

  * 

* Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi,

  *Automated high-throughput Wannierisation*, npj Computational Materials 6, 66 (2020)

  * 

  * 

  *