Closed sirmarcel closed 5 months ago
Okay, this is due to atom number 1 not seeing number 2 due to the cutoff. Changing it to something larger than sqrt(2)
will "fix" this issue. I guess this is essentially due to a different treatment of "empty" results than I expected -- so probably nothing that needs to be fixed. Feel free to close.
Right, only the actual neighbors are included in the outptut by default. The idea was that people can use selected_samples
if they want to make sure all samples are always included (even if they would be zero everywhere). See https://luthaf.fr/rascaline/latest/how-to/sample-selection.html for a quick tutorial on this.
Closing, this is working as intended 😃
Hello, I think I've found a bug in
rascaline
while trying to write a test fortorch_spex
: For a test system with 3 atoms and 2 species, the output ofSphericalExpansion
has the wrong shape (in some cases):Since there are two atoms of species
1
, the shape should, as far as I understand, always be[2, ...]
, not[1, ...]
. Note also that this only occurs for different center and neighbor species.System info:
rascaline==0.1.0.dev518
python==3.12.2