Metadata-Version: 2.1
Name: aiida-wannier90-workflows
Version: 2.1.0
Summary: Advanced AiiDA workflows for Wannier90
Keywords: aiida,plugin,wannier90
Author: Junfeng Qiao, Antimo Marrazzo, Giovanni Pizzi
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: Environment :: Plugins
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
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>=4.3
Requires-Dist: aiida-wannier90>=2.1
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: 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 ; 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: docs
Provides-Extra: pre-commit
Provides-Extra: tests

# aiida-wannier90-workflows

Advanced AiiDA workflows for automated Wannierisation.

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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/) |
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|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) |
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The protocol for automating the construction of Wannier functions is discussed in the following articles

* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
  *Projectability disentanglement for accurate and automated electronic-structure Hamiltonians*, arXiv:2303.07877;
  <https://arxiv.org/abs/2303.07877>, <https://archive.materialscloud.org/record/2023.44>.
* 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>.

## 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 .
   ```

