I’m trying to use the DefectCompatibility class in pymatgen.analysis.defect_compatibility, which requires the DefectEntry object to have a parameters dict entry called ‘freysoldt_meta’ in order for DefectEntry.delocalization_analysis() to work correctly. Moving upstream, ‘freysoldt_meta’ is supposed to be added by DefectCompatibility.run_freysoldt(), but only if the DefectEntry.parameters already has the required_frey_params. The documentation for DefectEntry indicates that these parameters are passed as an argument during initialization - does anyone know how I could get those parameters in the first place?
If the defect calculation parsing has been incorporated into Pymatgen, I haven’t found it yet. Until now, I’ve been running the old PyCDT parse_output and compute_corrections from the command line and using their json files to initialize my DefectEntryies, but they don’t produce the parameters necessary for compatibility checking.