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Make USER-TALLY compute styles compatible with hybrid pair styles #1513

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merged 1 commit into from Jun 17, 2019

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commented Jun 14, 2019

Summary

This change corrects handling of hybrid pair styles with computes from the USER-TALLY package

Related Issues

closes #1509

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

Implementation Notes

We have to check whether the setup call back has been run already at this time step and in that case simply return. This may break when people do multiple run 0 pre no, but that is not guaranteed to work for complex things anyway.

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
  • 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
@sjplimp
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looks good

@akohlmey akohlmey merged commit 2dea4eb into lammps:master Jun 17, 2019

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@akohlmey akohlmey deleted the akohlmey:user-tally-vs-hybrid branch Jun 17, 2019

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