Class FrozenStep

Create a Vertical Step object.

Overwrites any value of optimization that is passed in.

Parameters:

• workflow - The workflow that owns this step
• parent - The parent job that must finish successfully before this job can start
• optimization - True if this step should optimize the geometry, False if not
• charge - The molecular charge for this step
• multiplicity - The spin multiplicity for this step
• property_name - The name of the property this step should create when finished, None if no property will be created
• step_name - The user-readable name of this step to use in messages
• job_name - The base name of the file.
• kcal - True if the property should be in kcal/mol, False if not
• solvent - Dictionary of keyword/value pairs for solvent keywords. If not given, a gas phase calculation will be run
• keystring - Space separated keyword=value pairs. Each pair must contain an equals sign
• serial_only - If True, do not use any parallel options when running Jaguar
• keep_jag_restart - If True, add .01.in files Jaguar restart files to the backend (that will get them copied to the original folder)
• need_spm - If True, add Jaguar spm file to the backend (that will get them copied to the original folder)

Overrides: object.__init__