aiida_chemshell

• aiida_chemshell package
  • Subpackages
    • aiida_chemshell.calculations package
      • Submodules
    • aiida_chemshell.parsers package
      • Submodules
    • aiida_chemshell.workflows package
      • Submodules
  • Submodules
    • aiida_chemshell.periodic_table module
      • PeriodicTable
    • aiida_chemshell.units module
      • UnitsConverter
    • aiida_chemshell.utils module
      • ChemShellMMTheory
      • ChemShellQMTheory
      • chemsh_punch_to_structure_data()
      • generate_default_mlip_fine_tune_config()
      • generate_parameter_string()
      • xyz_file_validator()