Fix setting calculator for list of Atoms

stfc / janus-core

Tools for machine learnt interatomic potentials

https://stfc.github.io/janus-core/

BSD 3-Clause "New" or "Revised" License

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Fix setting calculator for list of Atoms #218

Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 1 month ago

Resolves #217

Not easily testable at the moment as invalidate_calc isn't settable, but I'll address that in a future PR for #206

ElliottKasoar commented 1 month ago

I think the test failures may be from the new mace update to 0.3.6 - this action for a commit on main passed previously, but fails on re-run, and main tests fail for me locally now after updating my dependencies:

  • Updating lightning-utilities (0.11.3.post0 -> 0.11.5)
  • Updating monty (2024.5.24 -> 2024.7.12)
  • Updating cachetools (5.3.3 -> 5.4.0)
  • Updating pynvml (11.5.0 -> 11.5.3)
  • Updating mace-torch (0.3.5 -> 0.3.6)
  • Updating phonopy (2.26.3 -> 2.26.6)