Metadata-Version: 2.1
Name: pyw90
Version: 1.0.4
Summary: A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization.
Home-page: https://github.com/Cloudiiink/pyw90
License: GPL-3.0-only
Keywords: python,vasp,wannier90,tight-binding,solid-state-physics
Author: En Wang (Cloudiiink)
Author-email: wangenzj@gmail.com
Requires-Python: >=3.8,<3.12
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Dist: PyYAML
Requires-Dist: matplotlib (>=3.4)
Requires-Dist: numpy (>=1.20.1)
Requires-Dist: pandas
Requires-Dist: pymatgen
Requires-Dist: scipy (>=1.8)
Description-Content-Type: text/markdown

# pyw90

A `VASP` and `Wannier90` interfaced tool for projection analysis and fully automated dis energy window optimization.

## Key features

1. Show distribution of eigenvalues.
2. Pre-analysis before `Wannier90` interpolation with projection and dis energy window recommendation
3. Auto Wannier90 Fit. Using minimize method to choose the most suitable dis energy windows. 
4. Comparison. Show difference between `VASP` bands and `Wannier90` bands via plotting and report.

## Installation via `pip`

`pyw90` is installed using `pip` by

```bash
pip install pyw90
# update the package
pip install pyw90 --update
```

The `pyw90` dependencies are listed as following:

- python (>= 3.8, < 3.12)
- pymatgen
- scipy (>= 1.8)
- numpy (>= 1.20.1)
- python-yaml (PyYAML)
- pandas
- matplotlib (>=3.4)


