Provide better logging #37
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| for key, value in aggregated_train_info.items(): | ||
| if key.endswith("_positions_gradients"): | ||
| # check if this is a force | ||
| target_name = key[: -len("_positions_gradients")] | ||
| if model.capabilities.outputs[target_name].quantity == "energy": | ||
| # if this is a force, replace the ugly name with "force" | ||
| if only_one_energy: | ||
| key = "force" | ||
| else: | ||
| key = f"force[{target_name}]" | ||
| elif key.endswith("_displacement_gradients"): | ||
| # check if this is a virial/stress | ||
| target_name = key[: -len("_displacement_gradients")] | ||
| if model.capabilities.outputs[target_name].quantity == "energy": | ||
| # if this is a virial/stress, | ||
| # replace the ugly name with "virial/stress" | ||
| if only_one_energy: | ||
| key = "virial/stress" | ||
| else: | ||
| key = f"virial/stress[{target_name}]" | ||
| logging_string += f", train {key} RMSE: {value:10.4f}" |
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This block and the one below seem to me exactly the same. Maybe just do another outer loop?
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Very good idea
|
For now, I would merge it. I will open an issue about cleaning up the logging, which will also cover other aspects of the logger |
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📚 Documentation preview 📚: https://metatensor-models--37.org.readthedocs.build/en/37/