A bug in get_default_neighbors func
Closed this issue · 2 comments
wxx07 commented
Hi, I found a bug in get_default_neighbors
func:
Lines 853 to 865 in 74cea9b
It should be return [list(range(0, i)) + list(range(i + 1, n_atoms)) for i in range(0, n_atoms)]
to return expected neighborhood indices matrix
NiklasGebauer commented
Yes, you are right, the implementation does not fit the doc-string, thanks!
I only use the function once here:
Line 964 in 74cea9b
We only need the neighborhood list for
max_length-1
atoms, but of course this should be handled when calling the function and not inside the function. So I will change these two lines such that get_default_neighbors
works as you (and my doc-strings) suggested.NiklasGebauer commented
Fixed in b6a38d3.
Thanks again!