pymatgen
pymatgen copied to clipboard
[WIP] Update IEEE conversion routine for tetragonal systems
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
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.
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.
The tests need to be supplied first.
Seems like there might be more issues with the tensor rotations, as per my #3059