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Add pympfit.yaml #105

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14 changes: 14 additions & 0 deletions software/pympfit.yaml
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name: pympfit
description: "PyMPFIT provides a comprehensive suite of tools for training the partial charges of molecules against quantum chemical Gaussian distributed multipole analysis (GDMA) data. Features include multi-molecule constrained optimization and Bayesian virtual site fitting."
repository: https://github.com/shehan807/pympfit
languages:
- Python
link: https://pympfit.readthedocs.io/en/latest/
docs: https://pympfit.readthedocs.io/
licenses:
- MIT
tags:
- Quantum Chemistry
- Partial Charge Assignment
- Machine Learning
- Python
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