fixed bug where multiple titles were improperly checked

ekwan · Nov 12, 2022 · 97dc6a2 · 97dc6a2
1 parent 3742529
commit 97dc6a2
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/cctk/gaussian_file.py b/cctk/gaussian_file.py
@@ -657,7 +657,7 @@ def write_ensemble_to_file(cls, filename, ensemble, route_card, link0={"mem": "3
                 assert len(title) == n_geometries, f"expected {n_geometries} route cards but got {len(title)}"
                 for card in title:
                     assert isinstance(card, str), "expected title to be a str"
-                    assert len(title.strip()) > 0, "zero-length titles are not allowed"
+                    assert len(card.strip()) > 0, "zero-length titles are not allowed"
             else:
                 raise ValueError(f"unexpected type for title: {str(type(title))}")
 

diff --git a/docs/recipe_07.rst b/docs/recipe_07.rst
@@ -33,7 +33,7 @@ XYZ Files
     molecule = file.get_molecule()
 
     # if the file contains multiple molecules
-    for title, molecule in zip(ensemble.molecule_list(), file.titles):
+    for molecule, title in zip(ensemble.molecule_list(), file.titles):
         print(title)
         print(molecule)
         break