Welcome to ChemParse’s documentation!

ChemParse is a Python package designed for extracting data from ORCA .out files. It facilitates not only the extraction of data using predefined patterns but also enables users to create custom extraction patterns. This flexibility ensures compatibility across different ORCA versions and prevents data extraction errors.

Key Features

• Data Extraction: Efficiently extract data from ORCA output files.

• Custom Extraction Patterns: Create user-defined patterns for extracting data from new or unique output blocks.

• Interactive HTML Outputs: Convert .out files into interactive HTML documents with marked data blocks.

• Shell Scripting Support: Extract data directly from the command line, offering seamless integration into workflows.

Contents

• Installation
• Using ChemParse with Python
  • Example Usage
• Using ChemParse from the Command Line
  • Example Commands
• Interactive HTML Output
• chemparse package
  • Submodules
  • chemparse.data module
    • Data
      • Data.clear()
      • Data.copy()
      • Data.get()
      • Data.items()
      • Data.keys()
      • Data.pop()
      • Data.popitem()
      • Data.setdefault()
      • Data.update()
      • Data.values()
  • chemparse.elements module
    • AvailableBlocksGeneral
      • AvailableBlocksGeneral.blocks
      • AvailableBlocksGeneral.register_block()
      • AvailableBlocksGeneral.rewrite_block()
    • Block
      • Block.body()
      • Block.body_preformat()
      • Block.data_available
      • Block.extract_name_header_and_body()
      • Block.header()
      • Block.header_preformat()
      • Block.readable_name()
      • Block.to_html()
    • BlockUnknown
      • BlockUnknown.data()
    • Element
      • Element.data()
      • Element.data_preformat()
      • Element.depth()
      • Element.get_structure()
      • Element.max_depth()
      • Element.process_invalid_name()
      • Element.readable_name()
      • Element.to_html()
    • ExtractionError
    • Spacer
      • Spacer.data()
      • Spacer.data_preformat()
  • chemparse.file module
    • File
      • File.create_html()
      • File.depth()
      • File.extract_data_errors_to_none()
      • File.extract_raw_data_errors_to_none()
      • File.get_blocks()
      • File.get_data()
      • File.get_marked_text()
      • File.get_structure()
      • File.initialize()
      • File.process_patterns()
      • File.save_as_html()
      • File.search_elements()
  • chemparse.orca_elements module
    • AvailableBlocksOrca
      • AvailableBlocksOrca.blocks
    • BlockOrcaAllRightsReserved
      • BlockOrcaAllRightsReserved.extract_name_header_and_body()
    • BlockOrcaDipoleMoment
      • BlockOrcaDipoleMoment.data()
      • BlockOrcaDipoleMoment.data_available
    • BlockOrcaFinalSinglePointEnergy
      • BlockOrcaFinalSinglePointEnergy.data()
      • BlockOrcaFinalSinglePointEnergy.extract_name_header_and_body()
    • BlockOrcaIcon
      • BlockOrcaIcon.data()
      • BlockOrcaIcon.data_available
      • BlockOrcaIcon.extract_name_header_and_body()
      • BlockOrcaIcon.readable_name()
    • BlockOrcaOrbitalEnergies
      • BlockOrcaOrbitalEnergies.data()
      • BlockOrcaOrbitalEnergies.data_available
    • BlockOrcaScfConverged
      • BlockOrcaScfConverged.data()
      • BlockOrcaScfConverged.data_available
      • BlockOrcaScfConverged.extract_name_header_and_body()
    • BlockOrcaTddftExcitedStatesSinglets
      • BlockOrcaTddftExcitedStatesSinglets.data()
      • BlockOrcaTddftExcitedStatesSinglets.data_available
    • BlockOrcaTerminatedNormally
      • BlockOrcaTerminatedNormally.data()
      • BlockOrcaTerminatedNormally.data_available
      • BlockOrcaTerminatedNormally.extract_name_header_and_body()
    • BlockOrcaTimingsForIndividualModules
      • BlockOrcaTimingsForIndividualModules.data()
      • BlockOrcaTimingsForIndividualModules.data_available
      • BlockOrcaTimingsForIndividualModules.extract_name_header_and_body()
    • BlockOrcaTotalRunTime
      • BlockOrcaTotalRunTime.data()
      • BlockOrcaTotalRunTime.data_available
      • BlockOrcaTotalRunTime.extract_name_header_and_body()
    • BlockOrcaTotalScfEnergy
      • BlockOrcaTotalScfEnergy.data()
      • BlockOrcaTotalScfEnergy.data_available
    • BlockOrcaUnrecognizedMessage
    • BlockOrcaUnrecognizedNotification
    • BlockOrcaUnrecognizedWithHeader
    • BlockOrcaUnrecognizedWithSingeLineHeader
    • BlockOrcaWithStandardHeader
      • BlockOrcaWithStandardHeader.extract_name_header_and_body()
  • chemparse.gpaw_elements module
    • AvailableBlocksGpaw
      • AvailableBlocksGpaw.blocks
    • BlockGpawConvergedAfter
      • BlockGpawConvergedAfter.data()
      • BlockGpawConvergedAfter.data_available
    • BlockGpawDipole
      • BlockGpawDipole.data()
      • BlockGpawDipole.data_available
    • BlockGpawEnergyContributions
      • BlockGpawEnergyContributions.data()
      • BlockGpawEnergyContributions.data_available
    • BlockGpawIcon
      • BlockGpawIcon.data()
      • BlockGpawIcon.data_available
      • BlockGpawIcon.extract_name_header_and_body()
      • BlockGpawIcon.readable_name()
    • BlockGpawOrbitalEnergies
      • BlockGpawOrbitalEnergies.data()
      • BlockGpawOrbitalEnergies.data_available
      • BlockGpawOrbitalEnergies.extract_name_header_and_body()
  • chemparse.vasp_elements module
    • AvailableBlocksVasp
      • AvailableBlocksVasp.blocks
    • BlockVaspFreeEnergyOfTheIonElectronSystem
      • BlockVaspFreeEnergyOfTheIonElectronSystem.data()
      • BlockVaspFreeEnergyOfTheIonElectronSystem.data_available
    • BlockVaspGeneralTiming
      • BlockVaspGeneralTiming.data()
      • BlockVaspGeneralTiming.data_available
    • BlockVaspWarning
      • BlockVaspWarning.extract_name_header_and_body()
    • BlockVaspWithSingleLineHeader
    • BlockVaspWithStandardHeader
      • BlockVaspWithStandardHeader.extract_name_header_and_body()
  • chemparse.regex_request module
    • RegexRequest
      • RegexRequest.apply()
      • RegexRequest.compile()
      • RegexRequest.to_dict()
      • RegexRequest.validate_configuration()
  • chemparse.regex_settings module
    • DEFAULT_GPAW_REGEX_FILE
    • DEFAULT_GPAW_REGEX_SETTINGS
    • DEFAULT_ORCA_REGEX_FILE
    • DEFAULT_ORCA_REGEX_SETTINGS
    • DEFAULT_VASP_REGEX_FILE
    • DEFAULT_VASP_REGEX_SETTINGS
    • RegexBlueprint
      • RegexBlueprint.order
      • RegexBlueprint.pattern_structure
      • RegexBlueprint.pattern_texts
      • RegexBlueprint.comment
      • RegexBlueprint.add_item()
      • RegexBlueprint.to_dict()
      • RegexBlueprint.to_list()
      • RegexBlueprint.tree()
      • RegexBlueprint.validate_configuration()
    • RegexSettings
      • RegexSettings.add_item()
      • RegexSettings.get_ordered_items()
      • RegexSettings.items
      • RegexSettings.load_settings()
      • RegexSettings.order
      • RegexSettings.parse_settings()
      • RegexSettings.save_as_json()
      • RegexSettings.set_order()
      • RegexSettings.to_dict()
      • RegexSettings.to_list()
      • RegexSettings.tree()
      • RegexSettings.validate_configuration()
  • chemparse.scripts module
    • chem_parse()
    • chem_parse_cli()
    • chem_to_html()
    • chem_to_html_cli()
  • chemparse.units_and_constants module
    • ureg

Indices and tables

• Index

• Module Index

• Search Page