Relaxation of Molecular Charges - v0.0.1

2022-08-12 09:17:37 -03:00
parent ab996196d4
commit 6fcdb0919f
9 changed files with 274 additions and 289 deletions
--- a/diceplayer/DPpack/Utils/StepDTO.py
+++ b/diceplayer/DPpack/Utils/StepDTO.py
@@ -15,4 +15,7 @@ class StepDTO:
    switchcyc: int = None
    opt: str = None
    nmol: List[int] = None
-    molecule: List[Molecule] = None
+    molecule: List[Molecule] = None
+
+    charges: List[float] = None
+    position: List[float] = None