Export models #34
Export models #34
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| help="Filename of the exported model (default: %(default)s).", | ||
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| def export_model(model: str, output: str) -> None: | ||
| def export_model(model: str, output: Optional[str]) -> None: |
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If this should be optional here, please provide the default argument. I just saw that this is the same in the eval_model code. Can you maybe fix this there as well?
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| # The above script can be found in the `scripts` folder of the repository. | ||
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| # Finally, the `metatestor-models export`, i.e., |
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Should we maybe add a comment that even though the file ending of model.pt and exported-model.pt is the same, the organization of the content is different. The first one is the internal format which allows for retraining while the latter is a model in evaluation mode, compiled (?) functions which can only be used for running md.
Question though. Can one use the one also for the eval script? If no we should add a check and an error message in the eval script.
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Both should be usable for eval
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Okay makes sens to add this maybe here.
| @@ -201,6 +200,7 @@ def train_model(options: DictConfig) -> None: | |||
| outputs=outputs, | |||
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| logger.info("Calling model trainer") | |||
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What is our syntax. When do we call it model and when architecture? I thought model is really the trained or to be trained pytorch object and everything else we call architecture.
| logger.info("Calling model trainer") | |
| logger.info("Calling architecture trainer") |
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| # The above script can be found in the `scripts` folder of the repository. | ||
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| # Finally, the `metatestor-models export`, i.e., |
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Okay makes sens to add this maybe here.
| # Load the model | ||
| loaded_model = load_model(model) | ||
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| # Export the model |
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Should we do some more checks here? Especially that the units are not None maybe?
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I think the idea was that, if no units are available, the numbers will be passed on to the engine as they are
@Luthaf is this true?
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Ahh yes I think you are right.
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Although we might want to warn about this in here
| # since the second argument is missing, | ||
| # this calculates all the available properties: | ||
| predictions = loaded_model(structure_list) | ||
| # this calculates all the properties that the model is capable of predicting: |
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Can you add the Optional type hint to this function as well?
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Actually it will never receive None, because of the defaults in the parsers. I think it's fine this way, right?
Exporting models
📚 Documentation preview 📚: https://metatensor-models--34.org.readthedocs.build/en/34/