aiida_chemshell.calculations package

AiiDA ChemShell calculations module.

Submodules

• aiida_chemshell.calculations.base module
  • ChemShellCalculation
    • ChemShellCalculation.DEFAULT_INPUT_TAGS
    • ChemShellCalculation.FILE_DLFIND
    • ChemShellCalculation.FILE_RESULTS
    • ChemShellCalculation.FILE_SCRIPT
    • ChemShellCalculation.FILE_STDOUT
    • ChemShellCalculation.FILE_TMP_STRUCTURE
    • ChemShellCalculation.FILE_TMP_STRUCTURE2
    • ChemShellCalculation.FILE_TRJFRC
    • ChemShellCalculation.FILE_TRJPTH
    • ChemShellCalculation.apply_default_input_tags()
    • ChemShellCalculation.chemsh_script_generator()
    • ChemShellCalculation.default_process_label()
    • ChemShellCalculation.define()
    • ChemShellCalculation.get_mm_theory_key()
    • ChemShellCalculation.get_qm_theory_key()
    • ChemShellCalculation.get_valid_calculation_parameter_keys()
    • ChemShellCalculation.get_valid_mm_parameter_keys()
    • ChemShellCalculation.get_valid_optimisation_parameter_keys()
    • ChemShellCalculation.get_valid_qm_parameter_keys()
    • ChemShellCalculation.prepare_for_submission()
    • ChemShellCalculation.validate_calculation_parameters()
    • ChemShellCalculation.validate_inputs_namespace()
    • ChemShellCalculation.validate_mm_parameters()
    • ChemShellCalculation.validate_optimisation_parameters()
    • ChemShellCalculation.validate_qm_parameters()
    • ChemShellCalculation.validate_structure_file()
• aiida_chemshell.calculations.utils module
  • combine_into_extended_xyz()
  • create_atomic_energy_dictionary()
  • create_isolated_atom_structures()
  • extract_structures_from_xyz()