Finish Wyckoff functionality in cif parsing/writing

[kyledmiller]

Is your feature request related to a problem? Please describe. I would like to use Pymatgen's wonderful structure manipulation functionality but cif parsing/manipulating/rewriting pipeline in Pymatgen doesn't preserve the wyckoff letters and multiplicities. I see in the code that it's planned for implementation in site_properties, that would be great.

Describe the solution you'd like Parse wyckoff letters and multiplicities from cifs and write them to cifs.

[shyuep]

You can use the SpaceGroupAnalyzer.get_symmetrized_structure to get the Wyckoff symbols.

[mkhorton]

I think this issue is more about propagating metadata already existing in the CIF, i.e. for Wyckoff symbols that have already been annotated, these could be parsed as site properties.

[kyledmiller]

Yes, indeed the get_symmetrized structure works well if I want to find the Wyckoff symbols using spglib but as @mkhorton suggested, I desire to propagate existing metadata in CIFs produced by AFLOW's prototypying code.

[shyuep]

As far as I know, that information is not parsed today. But if someone wants to take a crack at it, I am happy to include it.

[kyledmiller]

Sounds good. I might try my hand in the coming months.