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Compute snap #1779
Added a new compute that generates a global array of SNAP bispectrum quantities that are
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
This is a new feature, the old computes sna/atom, snad/atom and snav/atom still work as before.
It works in parallel and gives the same results on any processor count. I added documentation to the existing compute_sna_atom.html doc page. I added an example in examples/snap/in.snap.compute that demonstrates all the computes, showing equivalences, for a minimal system with two atom types. I was not able to get Sphinx to compile the html on my computer, so there might be some formatting issues.
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@athomps This needs to add the
@athomps, also there is a typo in the
Thanks! From: Axel Kohlmeyer <email@example.com> Reply-To: lammps/lammps <firstname.lastname@example.org> Date: Tuesday, November 26, 2019 at 6:22 AM To: lammps/lammps <email@example.com> Cc: Aidan Thompson <firstname.lastname@example.org>, Mention <email@example.com> Subject: [EXTERNAL] Re: [lammps/lammps] Compute snap (#1779) I don't know how to resolve this conflict without making a new PR. Merge conflict should be resolved now. — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub<#1779?email_source=notifications&email_token=ACSWOIC4HMQFP65YLFCRYHLQVUPJDA5CNFSM4JO67JY2YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEFF7GHA#issuecomment-558625564>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ACSWOIAPFCZIFNRRHY5NRSDQVUPJDANCNFSM4JO67JYQ>.