Metadata-Version: 2.1
Name: pybec
Version: 0.1.1
Summary: UNKNOWN
Home-page: https://pybec.readthedocs.io/en/latest/
Author: Brett Henderson
Author-email: brettrhenderson25@gmail.com
License: MIT
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Requires-Python: >=3.5
Description-Content-Type: text/markdown
Requires-Dist: toolz (>=0.8.2)
Requires-Dist: dask (>=1.2.2)
Requires-Dist: matplotlib (>=3.0.3)
Requires-Dist: numpy (>=1.16.2)
Requires-Dist: pandas (>=0.24.2)
Requires-Dist: scipy (>=1.2.1)
Requires-Dist: sklearn
Requires-Dist: pykrige

# PyBEC

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Python package for extracting and manipulating Born Effective Charges from QuantumEspresso Output

## Installation

### The PyBEC Package
PyBEC is available via the Python Package Index (PyPI). 

Inside the virtual environment for your project:
```pip install pybec```

### Jupyter Notebook
First install PyBEC as discussed [above](#the-pybec-package). 

There is an associated Jupyter Notebook that demonstrates a lot of the packages parsing and plotting
capabilities.  It can be found in the release archive for each [github release](https://github.com/brettrhenderson/pybec/releases).
Download and extract the archive, and run the contained Jupyter Notebook.

## Usage
A [user manual](https://pybec.readthedocs.io/en/latest/) and [API documentation](https://pybec.readthedocs.io/en/latest/api.html) 
are available online.

### Copyright

Copyright (c) 2020, Brett Henderson


#### Acknowledgements

Project based on the
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.3.


