Aaron Kaplan

This isn't super urgent for release. What I'd like to do is ensure that this works across a wider variety of vaspout's, and make sure that all fields currently included...

Hi @KunhuanLiu : the CIF file you provided does not appear to be valid, as the three sites at the end, `Site6`, `Site7`, and `Site8`, are duplicates of `Site3`, `Site2`,...

@KunhuanLiu: the example is not a reasonable CIF because it contains multiply-occupied sites. The site occupancy represents *fractionally* what elements occupy a given site, e.g., a disordered structure will have...

Sorry for the delay. @DanielYang59: > `Site2` and `Site7` (and two other pairs similarly) are not duplicate, but within the site_tolerance, and were therefore combined into a single site (with...

Thanks @Andrew-S-Rosen! I'll get in touch with some of the VASP devs to ask about this My guess is that we should, on the pymatgen side, splice these together -...

For atomate2, the transformations.json file is written for the elastic and EOS workflows. Not sure about atomate flows Allowing certain other ISIF values is OK. ISIF = 2 or 4...

Hi @deecadance, can you explain why you expect to get space group 12 here? The space group of the POSCAR you attached is 8, and you're not directly symmetrizating the...

Hey @deecadance, sorry if my message came across as dismissive! I'm trying to understand what might have changed so we can look into it further When I load in your...

Much appreciated @lan496! While I can't clearly see a spot in pymatgen where symprec may have been lowered recently, that seems to be a reasonable fix. When I use a...

Hi @mkhorton, yes both the magnetic moments *and* charges are stored in vaspout.h5, and thankfully to normal floating point precision I need to revisit this PR soon - will try...