nablaDFT

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# Dataset config for ASE nablaDFT
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_target_: nablaDFT.dataset.ASENablaDFT
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split: ${job_type}
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root: ${root}
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dataset_name: ${dataset_name}
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train_ratio: 0.0
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val_ratio: 0.0
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test_ratio: 1.0
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batch_size: ${batch_size}
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num_workers: ${num_workers}
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# define split strategy
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splitting:
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  _target_: nablaDFT.dataset.split.TestSplit
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test_transforms:
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  - _target_: schnetpack.transform.ASENeighborList
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    cutoff: 5.0
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  - _target_: schnetpack.transform.CastTo32
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