Update read_file.py

added a warning for geometry optimizations that did not converge.
jensengrouppsu · Nov 28, 2023 · 8acf590 · 8acf590
1 parent d065639
commit 8acf590
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/src/chemPackage/ams/read_file.py b/src/chemPackage/ams/read_file.py
@@ -176,6 +176,8 @@ def read_file(self):
         # Use the broad search in a set for fastest searching.
         if ' SCF MODERATELY CONVERGED' == line:
             print(self.filename, 'WARNING: SCF MODERATELY CONVERGED')
+        if 'Geometry optimization did NOT converge' == line:
+            print(self.filename, 'WARNING: GEOMETRY NOT CONVERGED')
         if line in search_lines:
             # If the line is in the first dict, store then remove from search
             if line in first: