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Support for electrostatics#373

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orionarcher merged 5 commits intomainfrom
electrostatics
Dec 5, 2025
Merged

Support for electrostatics#373
orionarcher merged 5 commits intomainfrom
electrostatics

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@orionarcher
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@orionarcher orionarcher commented Dec 4, 2025

Summary

  • Add charge and spin to SimState
  • Add charge and spin support for MaceModel
  • Add charge and spin support for FairchemModel

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Before a pull request can be merged, the following items must be checked:

  • Doc strings have been added in the Google docstring format.
  • Run ruff on your code.
  • Tests have been added for any new functionality or bug fixes.

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@thomasloux thomasloux left a comment

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Look good to me.
Are we sure that the standard value for all of these models is spin=0 charge=0. It would make sense but I'm not sure it's case when I looked at it, but I'm not sure.

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@curtischong curtischong left a comment

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I think this looks fine

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Are we sure that the standard value for all of these models is spin=0 charge=0. It would make sense but I'm not sure it's case when I looked at it, but I'm not sure.

Good question. I am not sure, but it seems like a better default to me than torch.nan. If someone is using one of the models, I think it's reasonable to ask them to attend to setting the charge and spin.

@orionarcher orionarcher merged commit dca9165 into main Dec 5, 2025
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@orionarcher orionarcher deleted the electrostatics branch December 5, 2025 20:52
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3 participants