create_folder_structure
Full name: ase2sprkkr.asr.setup.defects.create_folder_structure
- ase2sprkkr.asr.setup.defects.create_folder_structure(structure, structure_dict, chargestates, intrinsic, vacancies, sc, max_lattice, is_2D)[source]
Create folder for all configurations.
Creates a folder for every configuration of the defect supercell in the following way:
see example directory tree in ‘main()’
these each contain two files: ‘unrelaxed.json’ (the defect supercell structure), ‘params.json’ (the non-general parameters of each system)
the content of those folders can then be used to do further processing (e.g. relax the defect structure)