Update misc.py

MolSSI · Sep 19, 2023 · d274dab · d274dab
1 parent 24c6fb9
commit d274dab
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/qcelemental/util/misc.py b/qcelemental/util/misc.py
@@ -249,7 +249,7 @@ def compute_angle(points1, points2, points3, *, degrees: bool = False) -> np.nda
     v23 = points2 - points3
 
     denom = _norm(v12) * _norm(v23)
-    cosine_angle = np.einsum("ij,ij->i", v12, v23) / denom
+    cosine_angle = np.clip(np.einsum("ij,ij->i", v12, v23) / denom, -1, 1)
 
     angle = np.pi - np.arccos(cosine_angle)