Benjamin Morgan

Good spot. Now that I can see it, it's obvious that the original method will give the wrong result for a 2-site cluster. I've added a (failing) test for this...

https://github.com/bjmorgan/lattice_mc/pull/3

1. You have some rogue non-ascii characters in one of the docstrings. 2. I've been comparing these to the definitions in the LLZO paper. In that paper, the "reduced ionic...

Can you please let us know what use cases you are most interested, and we can see if we have examples we can add to the repository.

`vasppy` does not currently have any capabilities for processing molecular dynamics. I suggest you look at the [MDAnalysis](https://www.mdanalysis.org) or the `DiffusionAnalyzer` class in [`pymatgen`](https://pymatgen.org/_modules/pymatgen/analysis/diffusion_analyzer.html) as possible alternatives.

An example for reading a VASP XDATCAR and generating a RDF is now included in the documentation: https://vasppy.readthedocs.io/en/latest/examples/rdfs.html

The *same* calculation, or different calculations on the same system (one spin-polarised, the other non-spin-polarised)?

Is it possible to attach the two DOSCARs? (should these give the same result in both cases? In the output above the energies and integrated DOS appear different?)

Would be nice to have a minimal example that I can e.g. write some proper tests against.

@alexsquires I think this is fixed now in ecefd14b3f2de8658130f5f7d370f69099c3dd86 (currently only in the `doscar_nsp` branch). Can you please test?