shakenbreak# ShakeNBreak Package Module contents Submodules shakenbreak.input module Distortions apply_snb_distortions() generate_defect_object() get_defect_site_idxs_and_unrelaxed_structure() get_defect_type_and_composition_diff() identify_defect() shakenbreak.distortions module distort() local_mc_rattle() rattle() shakenbreak.io module parse_energies() parse_fhi_aims_input() parse_qe_input() parse_structure() read_castep_structure() read_cp2k_structure() read_espresso_structure() read_fhi_aims_structure() read_vasp_structure() shakenbreak.analysis module analyse_defect_site() analyse_structure() calculate_struct_comparison() compare_structures() get_energies() get_gs_distortion() get_homoionic_bonds() get_site_magnetizations() get_structures() shakenbreak.plotting module plot_all_defects() plot_defect() plot_colorbar() plot_datasets() shakenbreak.energy_lowering_distortions module compare_struct_to_distortions() get_energy_lowering_distortions() read_defects_directories() write_groundstate_structure() write_retest_inputs() shakenbreak.vasp module DefectRelaxSet write_vasp_gam_files() shakenbreak.cli module Functions Commands