aiida_chemshell.calculations package

AiiDA ChemShell calculations module.

Submodules

• aiida_chemshell.calculations.base module
  • ChemShellCalculation
    • 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.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.file_conversion module
  • CreateJanusTrainingInputsCalcJob
    • CreateJanusTrainingInputsCalcJob.create_isolated_atom_energy_xyz()
    • CreateJanusTrainingInputsCalcJob.define()
    • CreateJanusTrainingInputsCalcJob.generate_script()
    • CreateJanusTrainingInputsCalcJob.prepare_for_submission()
    • CreateJanusTrainingInputsCalcJob.validate_path_file()
• aiida_chemshell.calculations.solvant_removal module
  • SolvantRemovalCalcJob
    • SolvantRemovalCalcJob.define()
    • SolvantRemovalCalcJob.generate_output_filename()
    • SolvantRemovalCalcJob.prepare_for_submission()
• aiida_chemshell.calculations.utils module
  • create_dictionary()