From b973c35637b8bb845016d6481ffdee07f014d3f1 Mon Sep 17 00:00:00 2001 From: peastman Date: Fri, 23 Feb 2024 10:39:52 -0800 Subject: [PATCH] Revert #292 --- torchmdnet/datasets/hdf.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/torchmdnet/datasets/hdf.py b/torchmdnet/datasets/hdf.py index ee6a5e0f0..3d817a50c 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