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Description
Related to #253 #277 , initially adressed in #373
The passing of the spin and charge parameters from ASE to the Torchsim SimState works.
When passing this SimState through a single model iteration (tested with fairchem), also everything works fine.
The problem occurs in optimization runs - where the spin/charge information as far as I can see gets lost in the init_fn of the optimizer (I observed this using fire, but probably gradient_descent faces the same problem).
Suggested fix: Copy spin and charge from the SimState argument to the common_args dict in optimizers/fire.py init_fire().
Definitely need to check if the problem also persists in the step_fn, as attributes are also passed here - I am unsure about this.
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