carmm package

Subpackages

• carmm.analyse package
  • Subpackages
    • carmm.analyse.meshgrid package
      • Submodules
      • carmm.analyse.meshgrid.meshgrid_functions module
      • carmm.analyse.meshgrid.meshgrid_mesh module
      • carmm.analyse.meshgrid.meshgrid_void module
      • Module contents
  • Submodules
  • carmm.analyse.angles module
    • analyse_all_angles()
    • analyse_angles()
    • print_angles_table_header()
  • carmm.analyse.bonds module
    • analyse_all_bonds()
    • analyse_bonds()
    • analyse_chelation()
    • compare_structures()
    • comparing_bonds_lengths()
    • get_indices_of_elements()
    • get_sorted_distances()
    • print_bond_table_header()
    • search_abnormal_bonds()
  • carmm.analyse.colormaps module
    • color_bar()
  • carmm.analyse.counterpoise_onepot module
    • calculate_energy_ghost_compatible()
    • check_and_convert_id()
    • counterpoise_calc()
    • gather_info_for_write_input()
    • get_energy_dryrun()
  • carmm.analyse.distribution_functions module
    • average_distribution_function()
    • element_radial_distribution_function()
    • plot_distribution_function()
    • radial_distribution_function()
    • radius_of_gyration()
  • carmm.analyse.forces module
    • is_converged()
  • carmm.analyse.graphs module
    • get_graph_colour()
    • get_graph_linetype()
    • load_xyz_data_from_csv()
    • plot_energy_profile()
    • set_graph_axes_heatmap()
    • set_graph_axes_mulliken()
  • carmm.analyse.hirshfeld module
    • extract_hirshfeld()
    • get_hirshfeld_line()
    • read_hirshfeld()
    • vmd_out()
    • write_hirshfeld()
  • carmm.analyse.images module
    • write_to_povray()
  • carmm.analyse.molecules module
    • calculate_formula()
    • calculate_molecules()
  • carmm.analyse.mulliken module
    • Atom
    • Kpt
    • MullikenData
      • MullikenData.get_all_plot_data()
      • MullikenData.get_data_integrity()
      • MullikenData.get_graph_xlabel()
      • MullikenData.get_homo()
      • MullikenData.get_natoms()
      • MullikenData.get_nkpts()
      • MullikenData.get_nspin()
      • MullikenData.get_nstates()
      • MullikenData.get_orbital_plot_data()
      • MullikenData.get_plot_data()
    • Spin
    • extract_mulliken_charge()
    • extract_mulliken_spin()
    • parse_mulliken_file()
    • write_dos_to_csv()
  • carmm.analyse.neighbours module
    • neighbour_cutout_sphere()
    • neighbours()
    • surface_coordination()
  • carmm.analyse.pickle_dos module
    • read_dos_from_old_pickle()
  • carmm.analyse.planes module
    • distance_between_centers_of_mass()
    • establish_planes()
    • get_close_contacts()
    • get_interplane_distances()
    • plane_of_best_fit()
  • carmm.analyse.surface_area module
    • surface_area()
  • carmm.analyse.vibrations module
  • Module contents
• carmm.build package
  • Subpackages
    • carmm.build.neb package
      • Submodules
      • carmm.build.neb.WIP_neb_preselection module
      • carmm.build.neb.bond_length_scan module
      • carmm.build.neb.geodesic module
      • carmm.build.neb.geodesic_utils module
      • carmm.build.neb.ilm module
      • carmm.build.neb.indices module
      • carmm.build.neb.interpolation module
      • carmm.build.neb.neb_pathway module
      • carmm.build.neb.symmetry module
      • Module contents
  • Submodules
  • carmm.build.adsorbate_placer module
    • RotationBox
      • RotationBox.find_adsorbate_normal()
      • RotationBox.find_adsorbate_rotation_axes()
      • RotationBox.find_generic_normal()
      • RotationBox.find_site_normal()
      • RotationBox.normal_rotation_matrix()
      • RotationBox.place_adsorbate()
      • RotationBox.rotate()
      • RotationBox.rotate_ads2site_vec()
      • RotationBox.rotate_and_place_adsorbate()
  • carmm.build.adsorbate_placer_gui module
    • get_rotations()
    • main_ase_gui()
    • print_position()
    • rotationbox_gui()
    • start_ase_gui()
  • carmm.build.alloy module
  • carmm.build.cutout module
    • cutout_sphere()
    • transpose()
  • carmm.build.facets module
    • generate()
  • carmm.build.slab_consistent_bulk_generator module
    • bulk_identifier()
    • is_close_to_integer()
  • carmm.build.unwrap module
  • Module contents
• carmm.run package
  • Submodules
  • carmm.run.aims_calculator module
    • get_aims_and_sockets_calculator()
    • get_aims_calculator()
    • get_k_grid()
  • carmm.run.aims_path module
    • set_aims_command()
  • Module contents

Module contents