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Thanks for the quick fix. It looks to be working again! |
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This PR closes #92 by avoiding scripting internal models used by
EMLEandMACEMLE, which breaks pickling of the models themselves. For the latter,_get_mace_stateand_set_mace_statemethods are added to aid serialisation. I also added a fallback neighbourlist calculation in cases wherennpopsis unavailable, since it's becoming increasingly hard to resolve environments with it included. (Users should probably install from source, but ultimately we might move tomlipops.)The
EMLEfix is only needed ondevel, but theMACEEMLEone is needed onmaintoo. After this is merged I'll backport those specific changes tomainin a follow-up PR.The implementation in this PR was aided by Claude Code (Opus 5.5).
@JMorado