Aaron Kaplan

vaspout.h5 and vasprun.xml might be comparable in size for long MD runs, but I'm not familiar enough with vaspout.h5, and it's only supported in VASP 6.x when an optional compiler...

It needs to be caught prior to running VASP / writing the input set. When generating the input set, it should take the method of higher precedence (METAGGA over GGA...

The thinking was that if both GGA and meta-GGA are set, the actual final energy and forces should be computed with the meta-GGA only, since this is the order in...

It *might* be possible to correct this with custodian but a warning is probably more than enough. You'd have to read off the system info from OUTCAR (whether it's CPU...

Instead of a breaking change, could you @DanielYang59 add a separate property ``` def is_iupac_rare_earth_metal(self) -> bool: """ True if element is a rare earth metal according to IUPAC standards....

> Fixing the bug might indeed be a breaking change: I'm glad to see more caution around breaking changes, they are painful, but for a bug it has to be...

Thanks for pointing this out! While we'll eventually use KSPACING in lieu of KPOINTS for MP production runs, this has to be fixed for legacy MP workflows. I'm currently working...