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Pair drip #1453

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merged 28 commits into from May 11, 2019

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@mjwen
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commented May 5, 2019

Summary

This PR implements the DRIP potential for interlayer interactions of multilayer graphene structures.

Author(s)

Mingjian Wen, University of Minnesota
Emails: wenxx151@umn.edu, wenxx151@gmail.com

Licensing

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).

Backward Compatibility

Adding new potentials; no backward compatibility breaking.

Implementation Notes

This is based on the SW potential implementation, and also refers to the KC interlayer potential implementation.

Post Submission Checklist

Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply

  • The feature or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • Suitable new documentation files and/or updates to the existing docs are included
  • The added/updated documentation is integrated and tested with the documentation build system
  • The feature has been verified to work with the conventional build system
  • The feature has been verified to work with the CMake based build system
  • A package specific README file has been included or updated
  • One or more example input decks are included
@akohlmey

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commented May 5, 2019

@mjwen thanks for your contribution. I've submitted a pull request to your repo with a few additional changes to improve the integration into the manual and fix some spelling issues. Please merge this pull request into your branch, so that the updates will appear here, or enable "Allow edits from maintainers" on the branch, so i can push the changes directly.

Please also note, that there is a pending change to the REBO pair style ( #1452 ), which will require using a different potential file (the numerical changes are small, though) and updating results of examples. Most likely, the REBO change will be merged first, so this PR will require applying the corresponding changes before merging. I can do them myself, but that will require that i submit another pull request to your repo to be merged before merging your contribution into upstream.

Merge pull request #1 from akohlmey/pair_drip
Pair drip updates required for merging into LAMMPS upstream

@mjwen mjwen requested a review from rbberger as a code owner May 5, 2019

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commented May 5, 2019

@akohlmey Thanks for the edits. I've merged them into my repo and also enabled "Allow edits from maintainers." Please let me know if I need to to something when the REBO PR is merged.

mjwen and others added some commits May 5, 2019

Merge pull request #2 from akohlmey/pair_drip
Silence warnings about unused variables and parameters, minor tweaks

@akohlmey akohlmey requested review from sjplimp, athomps and stanmoore1 May 6, 2019

@athomps

athomps approved these changes May 7, 2019

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I approve.

@sjplimp

sjplimp approved these changes May 9, 2019

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looks good

akohlmey and others added some commits May 9, 2019

Merge pull request #3 from akohlmey/pair_drip
Update to master with refactored REBO pair style and adjusted examples

@akohlmey akohlmey merged commit a7c9560 into lammps:master May 11, 2019

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