atomate2.turbomole.schemas package

Subpackages

• atomate2.turbomole.schemas.calc_types package
  • Module contents
    • CalcType
    • RunType
    • TaskType

Submodules

• atomate2.turbomole.schemas.calculation module
  • Calculation
    • Calculation.calc_type
    • Calculation.completed_at
    • Calculation.dir_name
    • Calculation.has_completed
    • Calculation.input
    • Calculation.output
    • Calculation.output_file_paths
    • Calculation.run_type
    • Calculation.task_name
    • Calculation.task_type
    • Calculation.turbomole_version
  • CalculationInput
    • CalculationInput.dft
    • CalculationInput.structure
    • CalculationInput.turbomole_global
    • CalculationInput.turbomole_input
  • CalculationOutput
    • CalculationOutput.bandgap
    • CalculationOutput.cbm
    • CalculationOutput.efermi
    • CalculationOutput.energy
    • CalculationOutput.energy_per_atom
    • CalculationOutput.ionic_steps
    • CalculationOutput.is_metal
    • CalculationOutput.structure
    • CalculationOutput.vbm
  • Status
    • Status.FAILED
    • Status.SUCCESS
  • TurbomoleObject
    • TurbomoleObject.ENERGY
• atomate2.turbomole.schemas.task module
  • DefineTaskDocument
    • DefineTaskDocument.completed_at
    • DefineTaskDocument.dir_name
    • DefineTaskDocument.last_updated
    • DefineTaskDocument.output
    • DefineTaskDocument.from_directory()
  • TaskDocument
    • TaskDocument.author
    • TaskDocument.calcs_reversed
    • TaskDocument.completed_at
    • TaskDocument.custodian
    • TaskDocument.dir_name
    • TaskDocument.identifier
    • TaskDocument.input
    • TaskDocument.last_updated
    • TaskDocument.output
    • TaskDocument.state
    • TaskDocument.structure
    • TaskDocument.tags
    • TaskDocument.task_label
    • TaskDocument.from_directory()

Module contents

Output schemas for Turbomole.