VASP rule: if LELF=True then NPAR=NCORE=1

[Andrew-S-Rosen]

The VASP manual states that if LELF is set to True, NPAR (and NCORE) should be 1. Let's add a check for that in https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/base.py

Source: https://www.vasp.at/wiki/index.php/LELF

[Andrew-S-Rosen]

Tagging @matthewkuner, enjoyer of all things INCAR flags.

[matthewkuner]

Does this affect results, speed, or whether or not anything will run at all?

[Andrew-S-Rosen]

I have absolutely zero clue 😅

[JaGeo]

We can add that check. Same is btw True for Lepsilon=True computations. NPAR=1 needs a lot more memory, however.

ELF computations had a bug in one of the latest VASP versions. Not sure it's patched.

[JaGeo]

And, @arosen93 , have you seen this? https://www.vasp.at/forum/viewtopic.php?t=16792

[JaGeo]

This is the patch, btw: https://github.com/Chengcheng-Xiao/VASP_LOL

[utf]

These fixes seem like things that should be added to custodian? Perhaps they already are?