Fix alchemiops dispersion/electrostatics nl issue.#560
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CompRhys wants to merge 5 commits into
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No particular rush to merge, breaking change in that cutoff types are standardized towards float therefore probably needs more eyes. The torch version pinning based on 3.14 break metatomic as it has upped pin on pytorch for latest release |
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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.