Andrew S. Rosen
Andrew S. Rosen
@janosh: In short, I don't think any of the codes are misbehaving here. It doesn't make much sense to export as POSCAR seeing as there are fractional occupancies, but ignoring...
@janosh: I believe this should be closed. Pymatgen can't be expected to read garbage, ambiguous CIFs.
> Hence, I would still argue for keeping EDIFF_PER_ATOM This doesn't seem to matter too much if the r2SCAN workflow is used since the EDIFFG in the second step of...
Very good points that I don't know the answers to!
@janosh: Is it implying that if you're using setuptools, you don't need a `py.typed` at all? That'd be nice because it's so ugly lol
Ah, I see. That makes sense.
The fixed atoms isn't a big deal. We would compute the max force on the non-fixed atoms. Just something to be cognizant of. In general, this seems like a change...
Could you share a reference for the expression in the exponential? I'm not an expert in XRD but can help out if I have a resource to look at.
These different functionals are related to the INCAR settings, not the POTCAR. There are currently only two types of POTCARs supported by VASP: the PBE and LDA POTCARs. Could you...
I'm still sorting it out myself, but once I get it locked in, I will absolutely do so!