fixed minor bug in get_geometry_steps_of_optimisation

maurergroup · Oct 30, 2024 · 78f375f · 78f375f
1 parent 05094de
commit 78f375f
Showing 1 changed file with 2 additions and 4 deletions.
diff --git a/dfttools/output.py b/dfttools/output.py
@@ -132,9 +132,7 @@ def get_geometry(self):
 
         return geometry
 
-    def get_geometry_steps_of_optimisation(
-        self, nr_of_occurrence=None
-    ) -> list:
+    def get_geometry_steps_of_optimisation(self, n_occurrence=None) -> list:
         """
         Get a list of all geometry steps performed.
 
@@ -182,7 +180,7 @@ def get_geometry_steps_of_optimisation(
                 state = 0
                 geometry_text = "".join(geometry_lines[2:-1])
                 g = AimsGeometry()
-                g.parseTextAIMS(geometry_text)
+                g.parse(geometry_text)
                 geometry_files.append(g)
 
         return geometry_files