fix bug in molecular contact

MaterSim · Dec 1, 2023 · d7a0886 · d7a0886
1 parent fb27773
commit d7a0886
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py
@@ -2524,7 +2524,7 @@ def get_neighboring_dists(self, site_id=0, factor=1.5, max_d=5.0):
                 _eng, _pair, _dist = site0.get_neighbors_auto(factor, max_d, False, detail=True)
             else:
                 _eng, _pair, _dist = site0.get_neighbors_wp2(site1, factor, max_d, False, detail=True)
-            pairs.extend(_pair)
+            pairs.extend([p[1] for p in _pair])
             engs.extend(_eng)
             dists.extend(_dist)
         return engs, pairs, dists