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The add_data() method flattens the calculated forces. When constructing the target vector in the fit method the F_train data is flattened again. This seems wrong. I would prefer not flattening forces in the add_data() method.
The add_data() method flattens the calculated forces. When constructing the target vector in the fit method the F_train data is flattened again. This seems wrong. I would prefer not flattening forces in the add_data() method.