Handle wrapping correctly for default neighborlist #436
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CompRhys
reviewed
Jan 31, 2026
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| self.setup_from_system_idx(sim_state.atomic_numbers, sim_state.system_idx) | ||
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| # Wrap positions into the unit cell |
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what about the alternative of moving thing inside the nl function?
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Yes, I tried that but it seems that then both the model and nl would require to use the same coodinates. I.e wrapping for nl vs non-wrapping for model doesn't work (eg. computing edge vectors). This is a issue with nl. I will raise an issue about this as I believe the nl should give the same graph irrespective of wrapping or not.
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Wraps positions inside classical iteraction models and MACE to address #423