Move train parameters to LossFunction

Issue #55 resolved
andrew_peterson repo owner created an issue

Many of the parameters in train could properly be moved to LossFunction. The user could then specify these criteria directly through the loss function, something like

calc = Amp( ... )
calc.model.lossfunction = LossFunction(force_coefficient=0.04)

or

calc.model.lossfunction.set('force_coefficient', 0.04)

We should also make this clear in the documentation when we update it.

Comments (3)

  1. andrew_peterson reporter

    We will need to temporarily put in a keyword to train like train_forces=True. Ultimately it should be a little different as we want this to work for other quantities.

  2. Alireza Khorshidi

    This is fixed in the commit 9d25c95.

    Though we need to rethink how we modify force_coefficient based on the convergence values given for energy_rmse, energy_maxresid, force_rmse, and force_maxresid here

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