Use vesin-metatomic interface in MetatomicCalculator#157
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frostedoyster wants to merge 5 commits intomainfrom
Open
Use vesin-metatomic interface in MetatomicCalculator#157frostedoyster wants to merge 5 commits intomainfrom
MetatomicCalculator#157frostedoyster wants to merge 5 commits intomainfrom
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frostedoyster
changed the title
ASECalculatorMetatomicCalculator
Luthaf
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Feb 13, 2026
| # convert from ase.Atoms to metatomic.torch.System | ||
| system = System(types, positions, cell, pbc) | ||
| for options in self._model.requested_neighbor_lists(): | ||
| neighbors = _compute_ase_neighbors( |
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Can you remove the code for _compute_ase_neighbors?
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My bad, should be done now. For now, I'm calling it with [system] as an argument within the loop (same as the old code) but we could also call it when all systems are created (and therefore using systems as the argument)
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If you want to also include this change, it works for me!
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This should also enable the new CUDA neighbor lists from vesin
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Tests updated (for new features and bugfixes)?Documentation updated (for new features)?Issue referenced (for PRs that solve an issue)?Reviewer checklist