Metadata-Version: 2.4
Name: pengwann
Version: 0.0.2
Summary: Computation of chemical bonding descriptors from Wannier functions
Project-URL: homepage, https://github.com/PatrickJTaylor/pengWann
Author-email: "Patrick J. Taylor" <pjt35@bath.ac.uk>
Maintainer-email: "Patrick J. Taylor" <pjt35@bath.ac.uk>
License-File: LICENSE
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Requires-Dist: numpy>=2
Requires-Dist: pymatgen>=2022.0.3
Requires-Dist: scipy
Requires-Dist: tqdm
Provides-Extra: dev
Requires-Dist: black; extra == 'dev'
Requires-Dist: mypy; extra == 'dev'
Requires-Dist: mypy-extensions; extra == 'dev'
Requires-Dist: pytest; extra == 'dev'
Requires-Dist: pytest-cov; extra == 'dev'
Requires-Dist: pytest-datadir; extra == 'dev'
Requires-Dist: scipy-stubs; extra == 'dev'
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Provides-Extra: docs
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Requires-Dist: sphinx; extra == 'docs'
Description-Content-Type: text/markdown

# pengWann - Descriptors of chemical bonding from Wannier functions

[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
[![Docs](https://readthedocs.org/projects/pengwann/badge/?version=latest)](https://pengwann.readthedocs.io/en/latest/)
[![Test coverage](https://api.codeclimate.com/v1/badges/10626c706c7877d2af47/test_coverage)](https://codeclimate.com/github/PatrickJTaylor/pengWann/test_coverage)
[![PyPI version](https://badge.fury.io/py/pengwann.svg)](https://badge.fury.io/py/pengwann)
[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)

`pengwann` is a lightweight Python package for computing common descriptors of chemical bonding from Wannier functions (as output by [Wannier90](https://wannier.org/)). Alternatively phrased: `pengwann` replicates the core functionality of [LOBSTER](http://www.cohp.de/), except that the local basis used to represent the Hamiltonian and the density matrix is comprised of Wannier functions rather than pre-defined atomic or pseudo-atomic orbitals. The primary advantage of this methodology is that (for energetically isolated bands) **the spilling factor is strictly 0**.

## Installation

The latest tagged release of `pengwann` is `pip`-installable as:

```
pip install pengwann
```

Alternatively, to install the current development build:

```
pip install git+https://github.com/PatrickJTaylor/pengwann.git
```
