SOF-7136: use new_label col in U block to create lookup table

Exabyte-io · Dec 24, 2023 · 5233c18 · 5233c18
1 parent 382a542
commit 5233c18
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/express/parsers/apps/espresso/formats/txt.py b/express/parsers/apps/espresso/formats/txt.py
@@ -1025,7 +1025,7 @@ def parse_hubbard_v(self) -> Dict[str, list]:
             cols = re.sub(r"([\s\t\r\n])+", " ", row.strip()).split(" ")
             u_dict.append(
                 {
-                    "atomicSpecies": cols[2],
+                    "atomicSpecies": cols[5],  # new_label col
                     "orbitalName": cols[6],
                 }
             )