Merge pull request #331 from jmmshn/master

materialsvirtuallab · Oct 7, 2022 · 8f88dc8 · 8f88dc8
2 parents fb90ca8 + 4fccad3
commit 8f88dc8
Showing 1 changed file with 11 additions and 5 deletions.
diff --git a/pymatgen/analysis/diffusion/neb/full_path_mapper.py b/pymatgen/analysis/diffusion/neb/full_path_mapper.py
@@ -218,8 +218,7 @@ def get_structure_from_entries(
         sites for the migration species decorated with a "insertion_energy" property.
 
         Args:
-            base_entries: List of entries that only contains the host lattice
-            inserted_entries: List of entries that contains the inserted structures
+            entries: List of entries, must contain a mixture of inserted and empty structures.
             migrating_ion_entry: The metallic phase of the working ion, used to calculate insertion energies.
 
         Additional Kwargs:
@@ -251,10 +250,17 @@ def get_structure_from_entries(
                 base_entries.append(ient)
 
         if len(base_entries) == 0:
-            logger.debug(f"No base entries found among {[ient.composition.formula for ient in entries]}")
+            logger.debug(
+                f"No base entries found among {[ient.composition.formula for ient in entries]}, "
+                "make sure you include one."
+            )
             return []
-        if len(base_entries) == 0:
-            logger.debug(f"No inserted entries found among {[ient.composition.formula for ient in entries]}")
+
+        if len(inserted_entries) == 0:
+            logger.debug(
+                f"No inserted entries found among {[ient.composition.formula for ient in entries]}, "
+                "make sure you include one."
+            )
             return []
 
         l_base_and_inserted = process_entries(