schrodinger.application.jaguar.rotation_barriers_input module¶
Functions and classes for defining the input to rotation_barriers.py.
Copyright Schrodinger, LLC. All rights reserved.
- class schrodinger.application.jaguar.rotation_barriers_input.RotationBarriersInput(inputfile: Optional[str] = None, keywords: Optional[dict] = None, jobname: Optional[str] = None)¶
Bases:
schrodinger.application.jaguar.workflow_input.WorkflowInput
A class to completely specify a rotation_barriers calculation.
Example usage:
input = RotationBarriersInput() # 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 {keyword} has value {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 = ['infile']¶
- workflow_name = 'rotation_barriers'¶
- __init__(inputfile: Optional[str] = None, keywords: Optional[dict] = None, jobname: Optional[str] = None)¶
Create a RotationBarriersInput instance. If a keyword is specified in both ‘inputfile’ and ‘keywords’, then the values in ‘keywords’ will be set preferrentially.
- Parameters
inputfile – Path to a rotation_barriers input file
keywords – rotation_barriers keyword/value pairs
jobname – Name of job, if it is not None it will be set to the basename of the input file name.
- static generate_keywords() dict ¶
Initialize dictionary of all possible rotation_barriers keywords
- getInputMolecules() Optional[List[schrodinger.structure._structure.Structure]] ¶
Return list of input molecules. If no file(s) found, return None.
- Returns
Structures
- validate_jaguar_keywords()¶
We currently don’t use JaguarKeywords in this workflow so don’t allow any to be set.
- validate(validate_structs: bool = True)¶
Perform a self-consistency check of all currently set keywords.
- Parameters
validate_structs – Whether to validate input structures
:raise WorkflowKeywordConflictError if conflicting values found :raise WorkflowConservationError if charge/multiplicity unphysical