update hdf5 dataset (#292)

update hdf5 dataset such that now charges, spin and partial charges can be included at the same time. also, renamed partial charges to 'pq' to be consistent with other datasets such as Ace

Author: guillemsimeon

torchmdnet/datasets/hdf.py

@@ -53,9 +53,13 @@ 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(
-                                ("partial_charges", "partial_charges", torch.float32)
+                                ("pq", "partial_charges", torch.float32)
                             )
                         assert ("energy" in group) or (
                             "forces" in group