diff --git a/torchmdnet/datasets/hdf.py b/torchmdnet/datasets/hdf.py index ee6a5e0f..3d817a50 100644 --- a/torchmdnet/datasets/hdf.py +++ b/torchmdnet/datasets/hdf.py @@ -53,13 +53,9 @@ def __init__(self, filename, dataset_preload_limit=1024, **kwargs): self.fields.append(("y", "energy", torch.float32)) if "forces" in group: self.fields.append(("neg_dy", "forces", torch.float32)) - if "charge" in group: - self.fields.append(("q", "charge", torch.float32)) - if "spin" in group: - self.fields.append(("s", "spin", torch.float32)) if "partial_charges" in group: self.fields.append( - ("pq", "partial_charges", torch.float32) + ("partial_charges", "partial_charges", torch.float32) ) assert ("energy" in group) or ( "forces" in group