Pair entropy fingerprint

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1

Dear Lammps developers,

I would like to contribute a compute style that implements a fingerprint to distinguish liquid and solid-like environments. The fingerprint is described in this article and is based on a two-body approximation for the entropy of fluids, we therefore call it “pair entropy fingerprint”.

You can find my implementation in this GitHub repository. I have also written an example and the documentation. Let me know if you have any comments and I can open a pull request.

Thank you.

Best regards,

Pablo Piaggi

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it would be easiest for us, if you just open a pull request and we can discuss your contribution there. as a single-style user contribution, please add your contributed compute to the USER-MISC package.

thanks,
axel.

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Dear Axel,

Thank you for your answer. I moved the compute style to the USER-MISC package and I opened the pull request.

Regards,

Pablo