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