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Re: [lammps-users] Pair entropy fingerprint
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Re: [lammps-users] Pair entropy fingerprint


From: Pablo Piaggi <ppiaggi@...24...>
Date: Tue, 22 May 2018 16:57:29 +0200

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

On Tue, May 22, 2018 at 2:52 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
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.

On Tue, May 22, 2018 at 7:03 AM, Pablo Piaggi <ppiaggi@...24...> wrote:
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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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.