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Update python/chemiscope/structures/_ase.py
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Co-authored-by: Guillaume Fraux <[email protected]>
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ceriottm and Luthaf authored Aug 28, 2023
1 parent ad4ab3d commit 1a416aa
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion python/chemiscope/structures/_ase.py
Original file line number Diff line number Diff line change
Expand Up @@ -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(
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