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Author: ss0832

multioptpy/Wrapper/mapper.py

@@ -1908,6 +1908,10 @@ def _parse_energy_txt(txt_path: str) -> dict:
             return result
 
         with open(txt_path, "r", encoding="utf-8") as fh:
+            for line in fh:
+                stripped = line.strip()
+                # Stop at the free-energy section so G_tot is not mis-parsed
+                # as an electronic energy (the section starts with "# ===...
                 # FREE ENERGY SECTION").
                 if "FREE ENERGY SECTION" in stripped:
                     break