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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
Open
abhijeetgangan wants to merge 3 commits into
abhijeetgangan wants to merge 3 commits into
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Mattersim test failure fixed in #622 |
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Summary
Part of #549.
complete_celldoes, sographene(),nanotube()and similar cells keep their periodic-image pairs in every backend.DSFCoulombModelandD3DispersionModelreturn zero stress instead of NaN for zero-volume cells such as molecules, matching Ewald and MACE.torch.jit.scriptfrom the package (normalize_inputs,math.torch_divmod).Checklist
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