Metadata-Version: 2.1
Name: aiida-wannier90-workflows
Version: 2.3.0
Summary: Advanced AiiDA workflows for Wannier90
Keywords: aiida,plugin,wannier90
Author-email: The AiiDA team <developers@aiida.net>
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: Environment :: Plugins
Classifier: License :: Free To Use But Restricted
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: Natural Language :: English
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Intended Audience :: Science/Research
Requires-Dist: aiida-core>=2.0,<3
Requires-Dist: aiida-pseudo>=0.6
Requires-Dist: aiida-quantumespresso>=4.4
Requires-Dist: aiida-wannier90>=2.2
Requires-Dist: click>=8.0
Requires-Dist: colorama
Requires-Dist: pandas ; extra == "analysis"
Requires-Dist: tables ; extra == "analysis"
Requires-Dist: scikit-learn ; extra == "analysis"
Requires-Dist: typer[all] ; extra == "dev"
Requires-Dist: upf_tools~=0.1 ; extra == "dev"
Requires-Dist: rich ; extra == "dev"
Requires-Dist: typer ; extra == "dev"
Requires-Dist: upf-tools ; extra == "dev"
Requires-Dist: aiida-core~=2.5 ; extra == "docs"
Requires-Dist: docutils ; extra == "docs"
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: sphinx-copybutton ; extra == "docs"
Requires-Dist: sphinx-book-theme ; extra == "docs"
Requires-Dist: sphinx-click ; extra == "docs"
Requires-Dist: sphinxcontrib-contentui ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive ; extra == "docs"
Requires-Dist: furo ; extra == "docs"
Requires-Dist: markupsafe ; extra == "docs"
Requires-Dist: pre-commit ; extra == "pre-commit"
Requires-Dist: pylint>=3 ; extra == "pre-commit"
Requires-Dist: pytest ; extra == "tests"
Requires-Dist: pytest-cov ; extra == "tests"
Requires-Dist: pytest-regressions ; extra == "tests"
Requires-Dist: pgtest ; extra == "tests"
Project-URL: Documentation, https://aiida-wannier90-workflows.readthedocs.io
Project-URL: Source, https://github.com/aiidateam/aiida-wannier90-workflows
Provides-Extra: analysis
Provides-Extra: dev
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tests

# `aiida-wannier90-workflows`

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|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)
  * <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>

