From 1a416aa9c04d90f8818985a29ebd1d3aabb31bb6 Mon Sep 17 00:00:00 2001 From: Michele Ceriotti Date: Mon, 28 Aug 2023 09:50:45 -0700 Subject: [PATCH] Update python/chemiscope/structures/_ase.py Co-authored-by: Guillaume Fraux --- python/chemiscope/structures/_ase.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/chemiscope/structures/_ase.py b/python/chemiscope/structures/_ase.py index caeaa4dcf..4e00152e7 100644 --- a/python/chemiscope/structures/_ase.py +++ b/python/chemiscope/structures/_ase.py @@ -322,7 +322,7 @@ def extract_vectors_from_ase(frames, key="forces", **kwargs): for f in frames: if key not in f.arrays: - raise IndexError(f"Key {key} not found in Atoms frame") + raise IndexError(f"Key {key} not found in `Atoms.arrays`") values = f.arrays[key] if len(values.shape) != 2 or values.shape[1] != 3: raise ValueError(