When center atom pairs are more than 32 (never happended at ani1x dataset), angular kernel didn't iterate over kk_start.
Test:
Before:
AssertionError: False is not true : Tensors failed to compare as equal! With rtol=5e-05 and atol=5e-05,
found 3952 element(s) (out of 22272) whose difference(s) exceeded the margin of error (including 0 nan comparisons).
The greatest difference was 347.97611236572266 (50.77568817138672 vs. 398.7518005371094), which occurred
at index (0, 38, 97).
When center atom pairs are more than 32 (never happended at ani1x dataset), angular kernel didn't iterate over
kk_start
.Test: Before:
The error is gone after this fix.
cc @akkamesh