In MoleculeSpec replace formal_charge with charge_scaling

materialsproject · Apr 11, 2024 · b9eb651 · b9eb651
1 parent b30b9e7
commit b9eb651
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/emmet-core/emmet/core/classical_md/tasks.py b/emmet-core/emmet/core/classical_md/tasks.py
@@ -50,7 +50,7 @@ class MoleculeSpec(MSONable):
 
     name: str
     count: int
-    formal_charge: int
+    charge_scaling: float
     charge_method: str
     openff_mol: str  # a tk.Molecule object serialized with to_json