schrodinger.application.jaguar.mlff.input module¶

Functions and classes for defining the input to mlff.py.

class schrodinger.application.jaguar.mlff.input.MLFFInput(inputfile: str | None = None, keywords: dict | None = None, jobname: str | None = None)¶

Bases: WorkflowInput

A class to completely specify a MLFF calculation.

Example usage:

input = MLFFInput()
# 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']¶

keyword_source = {}¶

static keyword_generator()¶

Function to generate the keyword source dictionary. This is used to initialize the keyword_source property.

Returns:: None

workflow_name = 'mlff'¶

__init__(inputfile: str | None = None, keywords: dict | None = None, jobname: str | None = None)¶

Create a MLFFInput instance. If a keyword is specified in both ‘inputfile’ and ‘keywords’, then the values in ‘keywords’ will be set preferentially.

Parameters:

inputfile – Path to a mlff input file
keywords – mlff keyword/value pairs
jobname – Name of job, if it is not None it will be set to the basename of the input file name.

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