Update descriptor.py

hsulab · Jan 15, 2025 · 8ccd945 · 8ccd945
1 parent 4c4be8b
commit 8ccd945
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/gdpx/selector/descriptor.py b/src/gdpx/selector/descriptor.py
@@ -150,6 +150,7 @@ def _select_structures(self, frames: List[Atoms]):
                 scores, selected_indices = [np.NaN], [0]
             else:
                 scores, selected_indices = self._sparsify(features, num_fixed)
+                scores = scores[selected_indices]
         else:
             features, scores, selected_indices = None, [], []