Added fix to ensure that Fe with ECP modlen files are in correct format

davidkastner · Jun 6, 2024 · 65bcc6f · 65bcc6f
1 parent ef9e791
commit 65bcc6f
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/pyef/analysis.py b/pyef/analysis.py
@@ -108,6 +108,9 @@ def fix_ECPmolden(self):
             pattern_au = re.compile(r'(Au\s+\d+\s+)(\d+)')
             content = pattern_au.sub(r'\g<1>19', content)
 
+            pattern_fe = re.compile(r'(Fe\s+\d+\s+)(\d+)')
+            content = pattern_fe.sub(r'\g<1>8', content)
+
             pattern_i = re.compile(r'(I\s+\d+\s+)(\d+)')
             content = pattern_i.sub(r'\g<1>7', content)