aiida_orca package

Subpackages

• aiida_orca.calculations package
  • Submodules
  • aiida_orca.calculations.orca_asa module
    • OrcaAsaCalculation
      • OrcaAsaCalculation._INPUT_FILE
      • OrcaAsaCalculation._OUTPUT_FILE
      • OrcaAsaCalculation.__abstractmethods__
      • OrcaAsaCalculation.__module__
      • OrcaAsaCalculation._abc_impl
      • OrcaAsaCalculation.define()
      • OrcaAsaCalculation.prepare_for_submission()
  • aiida_orca.calculations.orca_orca module
    • OrcaCalculation
      • OrcaCalculation._GBW_FILE
      • OrcaCalculation._HESSIAN_FILE
      • OrcaCalculation._INPUT_COORDS_FILE
      • OrcaCalculation._INPUT_FILE
      • OrcaCalculation._OUTPUT_FILE
      • OrcaCalculation._PARENT_CALC_FOLDER
      • OrcaCalculation._PARSER
      • OrcaCalculation._RELAX_COORDS_FILE
      • OrcaCalculation._TRAJECTORY_FILE
      • OrcaCalculation.__abstractmethods__
      • OrcaCalculation.__module__
      • OrcaCalculation._abc_impl
      • OrcaCalculation._write_input_file()
      • OrcaCalculation._write_structure()
      • OrcaCalculation.define()
      • OrcaCalculation.prepare_for_submission()
  • Module contents
• aiida_orca.parsers package
  • Subpackages
    • aiida_orca.parsers.cclib package
      • Submodules
      • aiida_orca.parsers.cclib.ccio module
      • aiida_orca.parsers.cclib.data module
      • aiida_orca.parsers.cclib.logfileparser module
      • aiida_orca.parsers.cclib.orcaparser module
      • aiida_orca.parsers.cclib.utils module
      • Module contents
  • Module contents
    • OrcaBaseParser
      • OrcaBaseParser.__abstractmethods__
      • OrcaBaseParser.__module__
      • OrcaBaseParser._abc_impl
      • OrcaBaseParser.parse()
• aiida_orca.utils package
  • Submodules
  • aiida_orca.utils.input_generator module
    • render_orca_input()
  • Module contents
• aiida_orca.workchains package
  • Submodules
  • aiida_orca.workchains.base module
    • OrcaBaseWorkChain
      • OrcaBaseWorkChain.__abstractmethods__
      • OrcaBaseWorkChain.__module__
      • OrcaBaseWorkChain._abc_impl
      • OrcaBaseWorkChain._process_class
      • OrcaBaseWorkChain.define()
      • OrcaBaseWorkChain.handle_known_unrecoverable_failure()
      • OrcaBaseWorkChain.handle_unknown_unrecoverable_failure()
      • OrcaBaseWorkChain.report_error_handled()
      • OrcaBaseWorkChain.setup()
  • Module contents

Module contents

AiiDA-Orca plugin