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Revert #292 (#293)
Thanks Peter.
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torchmdnet/datasets/hdf.py

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@@ -53,13 +53,9 @@ def __init__(self, filename, dataset_preload_limit=1024, **kwargs):
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self.fields.append(("y", "energy", torch.float32))
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if "forces" in group:
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self.fields.append(("neg_dy", "forces", torch.float32))
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if "charge" in group:
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self.fields.append(("q", "charge", torch.float32))
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if "spin" in group:
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self.fields.append(("s", "spin", torch.float32))
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if "partial_charges" in group:
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self.fields.append(
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("pq", "partial_charges", torch.float32)
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("partial_charges", "partial_charges", torch.float32)
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)
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assert ("energy" in group) or (
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"forces" in group

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