Revert torchmd#292

peastman · Feb 23, 2024 · b973c35 · b973c35
1 parent ea8664f
commit b973c35
Showing 1 changed file with 1 addition and 5 deletions.
diff --git 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