Update atomic_data.py

ACEsuit · Apr 30, 2024 · d690063 · d690063
1 parent b2fb458
commit d690063
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/mace/data/atomic_data.py b/mace/data/atomic_data.py
@@ -128,8 +128,7 @@ def from_config(
         try:
             head = torch.tensor(heads.index(config.head), dtype=torch.long)
         except:
-            print(f"head {config.head} not found in {heads}")
-            head = torch.tensor(0, dtype=torch.long)
+            head = torch.tensor(len(heads) - 1, dtype=torch.long)
 
         cell = (
             torch.tensor(config.cell, dtype=torch.get_default_dtype())