Added option for continue training from checkpoint #49
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Here is the finalized continuation of training for the SOAP-BPNN. Two considerations:
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| "--continue", | ||
| dest="continue_from", | ||
| type=str, | ||
| required=False, |
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maybe adding a default=None, here changes it from a string.
| """Add a new output to the model.""" | ||
| # add a new row to the composition weights tensor |
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Shouldn't be both in the docstring?
tests/cli/test_train_model.py
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| shutil.copy(RESOURCES_PATH / "bpnn-model.pt", "bpnn-model.pt") | ||
| shutil.copy(RESOURCES_PATH / "options_continue.yaml", "options_continue.yaml") | ||
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| command = ["metatensor-models", "train", "options_continue.yaml"] |
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But this is not using the continue flag?
| from metatensor.torch.atomistic import ModelCapabilities | ||
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| def merge_capabilities( |
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Should there be a test for this function?
| architecture: | ||
| name: soap_bpnn | ||
| model: | ||
| restart: bpnn-model.pt | ||
| training: | ||
| batch_size: 2 | ||
| num_epochs: 1 | ||
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| # Section defining the parameters for structure and target data | ||
| training_set: | ||
| structures: | ||
| read_from: "qm9_reduced_100.xyz" | ||
| targets: | ||
| energy: | ||
| key: "U0" | ||
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| test_set: 0.1 | ||
| validation_set: 0.1 |
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I would rather try to overwrite the options in the test instead of adding more files. Basically works like this:
options = OmegaConf.load(RESOURCES_PATH / "options.yaml")
options["foo"] = "bar"
OmegaConf.save(config=options, f="options.yaml")
📚 Documentation preview 📚: https://metatensor-models--49.org.readthedocs.build/en/49/