atomate2.turbomole.sets package

Submodules

• atomate2.turbomole.sets.base module
  • BaseTurbomoleInputGenerator
  • DefineInputSet
  • TurbomoleInputSet
• atomate2.turbomole.sets.core module
  • DscfInputGenerator
    • DscfInputGenerator.get_input_set()
  • TurbomoleDefineInputGenerator
    • TurbomoleDefineInputGenerator.define_parameters
    • TurbomoleDefineInputGenerator.define_template
    • TurbomoleDefineInputGenerator.get_input_set()
    • TurbomoleDefineInputGenerator.use_system_charge
    • TurbomoleDefineInputGenerator.use_system_multiplicity
    • TurbomoleDefineInputGenerator.user_datagroups_settings
    • TurbomoleDefineInputGenerator.user_define_parameters_settings
  • TurbomoleInputGenerator
    • TurbomoleInputGenerator.get_input_set()

Module contents

Module defining input sets used in atomate2-turbomole.