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)