Added the symmetry method to ADFJob

TheoChem-VU · Feb 8, 2024 · 377a385 · 377a385
1 parent 72b47fe
commit 377a385
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/src/tcutility/job/adf.py b/src/tcutility/job/adf.py
@@ -225,6 +225,15 @@ def solvent(self, name: str = None, eps: float = None, rad: float = None, use_kl
             }
             self.settings.input.adf.solvation.radii = radii
 
+    def symmetry(self, group: str):
+        '''
+        Specify the symmetry group to be used by ADF.
+
+        Args:
+            group: the symmetry group to be used.
+        '''
+        self.settings.input.adf.Symmetry = group
+
 
 class ADFFragmentJob(ADFJob):
     def __init__(self, *args, **kwargs):