pymatgen icon indicating copy to clipboard operation
pymatgen copied to clipboard

[WIP] Update IEEE conversion routine for tetragonal systems

Open JosephMontoya-TRI opened this issue 3 years ago • 4 comments

Summary

Tentative fix for rotating tensorial properties for tetragonal systems.

TODO (if any)

  • Need to add data for testing tetragonal system that previously failed
  • Fix an issue with precision on prior test data

JosephMontoya-TRI avatar Aug 10 '22 23:08 JosephMontoya-TRI

Hi @montoyjh,

Can you expand on this point:

Fix an issue with precision on prior test data

I don't mind adding an additional test here if necessary, but not sure what else required.

mkhorton avatar Oct 11 '22 23:10 mkhorton

Bumping this because it seems like a serious bug. If there's no additional context for the precision issue, I'd like to go ahead and merge with a minimal test added for the problem system.

mkhorton avatar Nov 22 '22 19:11 mkhorton

The tests need to be supplied first.

shyuep avatar Nov 22 '22 20:11 shyuep

Seems like there might be more issues with the tensor rotations, as per my #3059

matthewkuner avatar Jun 12 '23 17:06 matthewkuner