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Correctly and fully support pair style hybrid and hybrid/overlay for pair style quip #1479

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merged 7 commits into from May 30, 2019

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commented May 29, 2019

Summary

Pair style quip would only support pair style hybrid/overlay and only when spanning all atom types, since it didn't properly handle NULL entries for atom type assignments. This PR removes that limitation and implements a few other cleanups.

Author(s)

Axel Kohlmeyer (Temple U)

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

Yes. only broken use of hybrid pair style configurations may now produce errors. The use of metal units is now enforced (not just documented that it is required).

Implementation Notes

This correctly handles the map array and also applies setflag only to atom types where it is really used. In addition some minor cleanups and formatting changes were implemented.

Post Submission Checklist

  • 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

akohlmey added some commits May 29, 2019

@akohlmey akohlmey added this to the Stable Release Spring 2019 milestone May 29, 2019

@akohlmey akohlmey self-assigned this May 29, 2019

@akohlmey akohlmey requested review from sjplimp and athomps May 29, 2019

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Looks good.

@akohlmey akohlmey merged commit 9cc16c4 into lammps:master May 30, 2019

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@akohlmey akohlmey deleted the akohlmey:fixup_pair_quip branch May 31, 2019

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