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Fix neighbor lists and DSF/D3 stress for zero-volume cells - #623

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abhijeetgangan wants to merge 3 commits into
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fix/549-zero-volume-cells
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abhijeetgangan wants to merge 3 commits into
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fix/549-zero-volume-cells

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@abhijeetgangan

@abhijeetgangan abhijeetgangan commented Oct 25, 2026 •

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Summary

Part of #549.

  • Neighbor lists fill zero-length cell vectors on non-periodic axes the way ASE's complete_cell does, so graphene(), nanotube() and similar cells keep their periodic-image pairs in every backend.
  • DSFCoulombModel and D3DispersionModel return zero stress instead of NaN for zero-volume cells such as molecules, matching Ewald and MACE.
  • Remove torch.jit.script from the package (normalize_inputs, math.torch_divmod).

Checklist

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  • Doc strings have been added in the Google docstring format.
  • Run ruff on your code.
  • Tests have been added for any new functionality or bug fixes.

@abhijeetgangan

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Mattersim test failure fixed in #622

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