A package for geometry optimization using non redundant internal coordinates (Zmatrices) and symbolic algebra.
pip install .
https://chemopt.readthedocs.io/
To run the tests run in the repository:
pytest
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Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.
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mcocdawc/chemopt
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Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.
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