Skip to content

Commit c2aed9c

Browse files
Fix for interstitial elements without known oxidation states (#212)
* Fix for interstitial elements without known oxidation states * Fix typo in logging message * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
1 parent e2cb285 commit c2aed9c

File tree

1 file changed

+2
-2
lines changed

1 file changed

+2
-2
lines changed

pymatgen/analysis/defects/core.py

+2-2
Original file line numberDiff line numberDiff line change
@@ -711,12 +711,12 @@ def defect_structure(self) -> Structure:
711711
inter_states = self.site.specie.common_oxidation_states
712712
if len(inter_states) == 0:
713713
_logger.warning(
714-
"No oxidation states found for %s. "
714+
"No oxidation states found for %s "
715715
"in ICSD using `oxidation_states` without frequency ranking.",
716716
self.site.specie.symbol,
717717
)
718718
inter_states = self.site.specie.oxidation_states
719-
inter_oxi = max(inter_states, key=abs)
719+
inter_oxi = max((*inter_states, 0), key=abs)
720720
int_specie = Species(self.site.specie.symbol, inter_oxi)
721721
struct.insert(
722722
0,

0 commit comments

Comments
 (0)