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Create atoms template check #4084

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merged 5 commits into from
Feb 21, 2024

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S-Lykles
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@S-Lykles S-Lykles commented Feb 19, 2024

Summary
This adds a check in create_atoms to ensure that if atom_style template is used, the same molecule template is used in the atom style as in the create_atoms command. I saw that this check is already performed in fix pour and fix deposit, but not yet in create_atoms.

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Author(s)
Sieds Lykles (TU Delft)

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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).

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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

Further Information, Files, and Links

@S-Lykles S-Lykles changed the title Create atoms template fix Create atoms template check Feb 19, 2024
@akohlmey akohlmey self-assigned this Feb 19, 2024
src/create_atoms.cpp Outdated Show resolved Hide resolved
src/create_atoms.cpp Outdated Show resolved Hide resolved
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@sjplimp sjplimp left a comment

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good catch on the missing error check - thanks!

@akohlmey akohlmey merged commit ad9a107 into lammps:develop Feb 21, 2024
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3 participants