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GOpt

Python Build Status License: GPL v3 codecov

Synopsis

GOpt is a python(3.6+) package for quantum chemistry geometry optimization. It provides robust performance for both energy minimization and transition state search.

License

GOpt is distributed under the conditions of the GPL License version 3 (GPLv3)

You are free to use GOpt for any purpose. However, GOpt, or any derived version, can only be (re)distributed under the same license conditions.

Build Dependence

Numpy importlib_resources

Test Dependence

pytest tox

CI Tests

tox

Installation

python ./setup.py install

About

Python library for optimizing molecular structures and determining chemical reaction pathways.

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