Hi @Paul_Fons,
The basic idea is this:
- The job of
Critic2Calleris just to runcritic2, I wrote it specifically to make running from VASP output charge densities easier within our infrastructure. Note that since it was first written,critic2added a native JSON output which made our jobs a lot easier.
You will typically want to use the method that runs this class from a given Chgcar object or path containing chgcars.
- The class,
Critic2Analysis, then parses the output from and creates some native pymatgen objects using it, specifically theStructureGraphwhich is usually most useful.
It was done in a two-step process to make it easier to store the output of critic2 and then later re-work the analysis as necessary.
Best,
Matt