schrodinger.application.jaguar.distributed_frequencies.input module¶

Functions and classes for defining the input to the distributed_frequencies workflow.

class schrodinger.application.jaguar.distributed_frequencies.input.DistributedFrequenciesInput(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 a distributed_frequencies calculation.

Example usage:

input = DistributedFrequenciesInput()
# 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', 'guess_file']¶

workflow_name = 'distributed_frequencies'¶

__init__(inputfile: Optional[str] = None, keywords: Optional[dict] = None, jaguar_keywords: Optional[dict] = None, jobname: Optional[str] = None)¶

Create a DistributedFrequenciesInput 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 distributed_frequencies input file
keywords – distributed_frequencies 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.

static generate_keywords() → dict¶: Initialize dictionary of all possible distributed_frequencies keywords

getInputMolecule() → schrodinger.structure._structure.Structure¶

Return input molecule. If no file found, return None.

Returns: Input Structure

validate_jaguar_keywords(st: schrodinger.structure._structure.Structure)¶

Perform a check to ensure that Jaguar keywords are not set in a way that cannot be handled.

Parameters: st – Structure whose basis needs validating

validate(validate_struct: bool = True)¶

Perform a self-consistency check of all currently set keywords.

Parameters: validate_struct – Whether to validate input structures

:raise WorkflowKeywordConflictError if conflicting values found :raise WorkflowConservationError if charge/multiplicity unphysical