From 8ccd945f0fb87cfeeb1348e38eedc2b9a9bf7068 Mon Sep 17 00:00:00 2001 From: beidouamg <51835970+beidouamg@users.noreply.github.com> Date: Wed, 15 Jan 2025 14:08:18 -0600 Subject: [PATCH] Update descriptor.py --- src/gdpx/selector/descriptor.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/gdpx/selector/descriptor.py b/src/gdpx/selector/descriptor.py index cb2de741..3ee12488 100644 --- 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, [], []