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Python version of Kick3: J Comput Chem, 30, 2591, (2013)

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Kick3: J Comput Chem 34.30 front cover

This is a re-implemetation, in python, of the Kick3 algorithm, published in the Journal of Computational Chemistry:

It builds on the Python ASE, so you'll need to have a recent-ish version (tested with version >3.6) installed and please additionally cite the ASE