lammps_utils

• lammps_utils package
  • LAMMPS Utilities
  • Subpackages
    • lammps_utils.graph package
      • farthest_node_pair()
      • nodes_in_cycles()
      • unwrap_molecule_under_pbc()
      • wrap_positions_to_cell()
    • lammps_utils.io package
      • MolFromLAMMPSData()
      • MolFromLAMMPSDump()
      • data2gro()
      • data2pdb()
      • get_atom_type_masses()
      • get_atom_type_symbols()
      • get_cell_bounds()
      • get_n_atom_types()
      • get_n_atoms()
      • get_n_bonds()
      • load_data()
      • load_dump()
      • unwrap_molecule_df_under_pbc()
    • lammps_utils.logging package
      • catch_default_handler
      • disable_default_handler()
      • enable_default_handler()
      • get_child_logger()
      • get_handler()
      • get_root_logger()
    • lammps_utils.rdkit package
      • compute_density()
      • compute_ffv()
      • compute_rg()
      • find_main_chains()
      • get_bond_order()
      • unwrap_rdkit_mol_under_pbc()
    • lammps_utils.smooth package
      • savitzky_golay()
    • lammps_utils.utils package
      • dummy_tqdm
      • is_argument()
      • is_installed()
  • Submodules
  • lammps_utils.constants module
    • COLS_ATOMS_LAMMPS_DATA_DTYPE
    • COLS_BONDS_LAMMPS_DATA_DTYPE
    • MAP_ELEMENT_MASSES
    • MAP_VDW_RADIUS
    • N_ELEMENTS