This is a minor concern, especially if Dataset is being phased out. When creating a Dataset with only single-atom geometries, dists is a list of empty arrays and min_distance and max_distance fail. A real-world example of this might be energy-volume curves with FCC primitive cells.
This is a minor concern, especially if Dataset is being phased out. When creating a Dataset with only single-atom geometries,
dists
is a list of empty arrays andmin_distance
andmax_distance
fail. A real-world example of this might be energy-volume curves with FCC primitive cells.https://github.com/sirmarcel/cmlkit/blob/539021520de316e94c1490f957f923ab41bb18c3/cmlkit/dataset/dataset.py#L548-L552
Toy example: