/chemopt

Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.

Primary LanguagePythonGNU Lesser General Public License v3.0LGPL-3.0

Overview

A package for geometry optimization using non redundant internal coordinates (Zmatrices) and symbolic algebra.

Installation

pip install .

Documentation

https://chemopt.readthedocs.io/

Development

To run the tests run in the repository:

pytest