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Cleanup internally created group in fix gcmc #3718

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merged 6 commits into from
Apr 1, 2023

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sjplimp
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@sjplimp sjplimp commented Mar 30, 2023

Summary

Add code in destructor to delete the exclusion group created by fix gcmc. Also the rotation group. Ditto for fix widom.

Related Issue(s)

N/A

Author(s)

Steve

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

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Implementation Notes

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
  • Suitable tests have been added to the unittest tree.
  • A package specific README file has been included or updated
  • One or more example input decks are included

Further Information, Files, and Links

@sjplimp sjplimp requested a review from akohlmey March 30, 2023 16:35
@sjplimp sjplimp requested a review from athomps as a code owner March 30, 2023 16:35
@sjplimp
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sjplimp commented Mar 30, 2023

@akohlmey Realized this did not require a new method in group.cpp b/c the group has a custom name - it is not the group specified in the fix gcmc input script command - and thus not checked for by the Group class delete operation.

@evoyiatzis
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@sjplimp fix widom is heavily based on fix gcmc. It worths checking if this modification should be propagated to fix widom as well.

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sjplimp commented Mar 30, 2023

@evoyiatzis good catch - I added the same logic to fix widom

@akohlmey akohlmey merged commit 2056ef4 into develop Apr 1, 2023
@akohlmey akohlmey deleted the fix-gcmc-cleanup-group branch April 1, 2023 22:11
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3 participants