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This PR adds a base
predict
method to tasks, which is intended to be used for inference workflows. This method acts as a wrapper for the taskforward
call, but includes the additional step of applying the inverse normalization to the outputs, so that they are rescaled appropriately.A summary of changes:
predict
definition inBaseTaskModule
, which is inherited by all tasks exceptMultiTaskModule
MultiTaskModule.ase_calculate
to bepredict
, so that the interface is consistent. The workflow is more or less unchanged from before, but relies onsubtask.predict
.ForceRegressionTask
, we override thepredict
logic slightly by rescaling both forces and node energies using the energy normalization factor if dedicated normalizers are not provided by those values separately.ase
calculator code to rely on thepredict
interface, regardless of whether it is multitask or not.