Merge pull request #79 from xiaoruiDong/v0.5/fixparserbug

Minor: fix gaussian scheme parser
xiaoruiDong · Dec 11, 2023 · e62ee6a · e62ee6a
2 parents 67b5167 + 06bf5ec
commit e62ee6a
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/rdmc/external/logparser/utils.py b/rdmc/external/logparser/utils.py
@@ -119,6 +119,7 @@ def scheme_to_dict(scheme_str: str) -> dict:
             scheme_dict = schemes['LOT']
             scheme_dict['method'] = arg.strip()
         elif arg in BASIS_SETS:
+            scheme_dict = schemes['LOT']
             scheme_dict['basis_set'] = arg.strip()
         else:
             schemes[arg.strip()] = True