SOF-7136: include new_label to the Hubbard U parser return

Exabyte-io · Dec 24, 2023 · 02c9899 · 02c9899
1 parent 5233c18
commit 02c9899
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Showing 2 changed files with 3 additions and 2 deletions.
diff --git a/express/parsers/apps/espresso/formats/txt.py b/express/parsers/apps/espresso/formats/txt.py
@@ -914,6 +914,7 @@ def parse_hubbard_u(self) -> Dict[str, list]:
                 {
                     "id": int(cols[0]),
                     "atomicSpecies": cols[2],
+                    "newLabel": cols[5],
                     "orbitalName": cols[6],
                     "value": float(cols[7]),
                 }

diff --git a/tests/fixtures/espresso/v7_2/references.py b/tests/fixtures/espresso/v7_2/references.py