Spatial lookup
DocKDE opened this issue · comments
Hi,
I saw that you updated the docs with the version upgrade. If I'm reading the rtree docs correctly (and from my own experience), the locate_within_distance takes a squared distance as input so in your example the atoms within 12.5^0.5 would be located.
You may want to check up on that and adjust tests accordingly.
Thanks a lot for the issue, it is fixed now. I seem to have overlooked this fact.
It's not terribly intuitive, I mostly stumbled over this because it's an integral part of my code :)