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Project description

PyBEC

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.

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. Download and extract the archive, and run the contained Jupyter Notebook.

Usage

A user manual and API documentation are available online.

Copyright

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.3.

Project details

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This version

0.1.2

Nov 25, 2020

0.1.1

Jun 13, 2020

0.1.0

Jun 7, 2020

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