Repair LAMMPS-GAP interface #377
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DavideTisi
reviewed
Nov 4, 2024
DavideTisi
approved these changes
Nov 4, 2024
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Sorry, but this is very wrong. Doing it this way means that atoms on the border of domains will have the wrong representation, since their neighbors that belong to other domains will be removed. This will also create broken NL, containing pairs between atoms that are no longer part of the positions/types arrays. If you don't understand why some code is written in a given way, please wait more than 15 min before merging change to it ... |
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This PR has been reverted in master, and the original issue will be fixed by metatensor/metatensor#784 |
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This PR fixes the error with LAMMPS-GAP interface resulting in absurd energies of ~ +500000 eV because of the specific format of the LAMMPS outputs (i.e. systems, neghborlists and selected atoms).
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📚 Documentation preview 📚: https://metatrain--377.org.readthedocs.build/en/377/