Fix alchemiops dispersion/electrostatics nl issue.#560
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No particular rush to merge, breaking change in that cutoff types are standardized towards float therefore probably needs more eyes. |
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Unclear issue. Cutoff sometimes float sometimes Tensor inconsistently in codebase.
Partial fix is to increase minimum torch pin for 3.14 such that alchemiops works given torch.compile issues but that doesn't address the issues with vesin output ordering or the float/tensor arg standardization for cutoff.Moved this to #566.PR now just changes the tensor -> float cutoff and addresses some issues that were not previously tested for vesin nl paths.