Jimmy Shen

> Does `pyrho` already allow arbitrary rotations @jmmshn? I guess it could be done with the right supercell matrix? Correct.

> I'm looking at [this StackOverflow answer](https://stackoverflow.com/a/61197320), does this seem reasonable? I think it will be easier to get the reorientation information and boundaries in the transformed cell (without any...

Cool, so this looks like you had an analytic form for your density so calculating it for a set of points directly is going to be much more accurate.

ooops I mixed up some code in the last PR will fix this

Additional note on this. I think `ISMEAR=-5` + `LORBIT=11` + `NEDOS=3600` is extremely slow now due to interactions between the major changes made to the tetrahedron method and other parts...

So the entire tetrahedron method was reimplemented to be a bit more modern. I have not examined the original VASP5 code enough to say for sure.

Thanks @yuan-gist for the input! Agreed it's a little strange: so the rationale is this: When we do a bunch of defects I would like to run them selective dynamics...

The way the old function works should not be changed at all with this update. The changes should just skip a few steps and delegate some of the stuff to...

@yuan-gist Can you start a WIP PR for that? I think it will be really useful.

@utf missed the message above. I have been running this and some downstream builders at scale and wanted to get a good handle on the results to see if more...