Trees       Indices       Help   
2015-3 Schrodinger Python API
Package schrodinger :: Package application :: Package matsci :: Module jaguarworkflows :: Class FrozenStep
[hide private]
[frames] | no frames]

Class FrozenStep

object --+    
         |    
      Step --+
             |
            FrozenStep

A step that does not perform geometry optimization but just runs a calculation at the geometry of the parent step.

Instance Methods [hide private]
 
__init__(self, *args, **kwargs)
Create a Vertical Step object.

Inherited from Step: calcsDone, canStart, createJob, finish, getInput, getOutput, getStructure, log, setKeywords, start, write, writeInput

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, *args, **kwargs)
(Constructor)

 

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
Overrides: object.__init__

   Trees       Indices       Help   
2015-3 Schrodinger Python API
Generated by Epydoc 3.0.1 on Thu Aug 6 04:50:40 2015 http://epydoc.sourceforge.net