schrodinger.application.jaguar.esol_input module¶
Functions and classes for defining the input to a Esol workflow
- class schrodinger.application.jaguar.esol_input.EsolInput(inputfile: Optional[str] = None, keywords: Optional[dict] = None, jaguar_keywords: Optional[dict] = None, jobname: Optional[str] = None)¶
Bases:
schrodinger.application.jaguar.workflow_input.WorkflowInput
A class to completely specify an Esol calculation.
Example usage:
input = EsolInput() # Set user-defined values input.setValue('integerKW', 3) input.setValue('floatKW', '7.0') input.setValue('stringKW', 'foo') # Print all keyword/value pairs. for keyword in input: print "keyword '%s' has value %s" % (keyword, input[keyword]) # Handling the case of trying to set an unsupported keyword try: input['mykeyword'] = 'value' except WorkflowKeywordException as e: print e.allowed_keywords
- input_file_keys = ['input']¶
- workflow_name = 'Esol'¶
- __init__(inputfile: Optional[str] = None, keywords: Optional[dict] = None, jaguar_keywords: Optional[dict] = None, jobname: Optional[str] = None)¶
Create a EsolInput instance. If a keyword is specified in both ‘inputfile’ and ‘keywords’, then the values in ‘keywords’ will be set preferrentially. This also applies to ‘jaguar_keywords’.
- Parameters
inputfile – Path to a Esol input file
keywords – Esol keyword/value pairs
jaguar_keywords – Jaguar &gen section keyword/value pairs
jobname – Name of job, if it is not None it will be set to the basename of the input file name.
- update_stage_user_keys()¶
Update self.jaguar_stage_user_keys to include those in self._jaguar_user_keys. Keys in self.jaguar_stage_user_keys take precedence.
- static generate_keywords() dict ¶
Initialize dictionary of all possible Esol keywords
- getInputMolecules() Optional[List[schrodinger.structure._structure.Structure]] ¶
Return list of input molecules. If no file(s) found, return None.
- Returns
esol Structures
- validate()¶
Perform a self-consistency check of all currently set keywords.
- Raises
RuntimeError – If keyword names differ from EsolInput._keywords keys