schrodinger.application.xtb.input module

Functions and classes for defining the input to xTB workflow.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.xtb.input.XTBInput(keywords: dict)

Bases: schrodinger.application.jaguar.workflow_input.WorkflowInput

input_file_keys = ['default.inp']

workflow_name = 'XTB'

__init__(keywords: dict)

Create an XTBInput instance.

Parameters

keywords – XTB keyword/value pairs

generate_keywords() → Dict[str, Dict[str, schrodinger.application.xtb.keywords.XTBKeyword]]

Initialize dictionary of all possible XTB keywords

validate()

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

:raise WorkflowKeywordConflictError if conflicting values found

getValue(keyword: str) → Any

Return the value for Workflow keyword. The return type depends on the keyword.

Parameters

keyword – name of keyword

:raise WorkflowKeywordError if no keyword found

setValue(keyword: str, value: Any)

Set the Workflow keyword ‘keyword’ to value ‘value’. Note that there may be type-checking and conversion by the WorkflowKeyword class.

If ‘value’ is None, the keyword will be reset.

Parameters

• keyword – name of keyword

• value – value of keyword

Raises

WorkflowKeywordException – if no keyword found or there is an issue with the keyword or value

resetKey(keyword: str)

Reset keyword to default state.

Parameters

keyword – name of keyword

getNonDefaultKeys() → Dict[str, Dict[str, schrodinger.application.xtb.keywords.XTBKeyword]]

Return a dictionary of all non-default-value WorkflowKeyword instances indexed by name.

isNonDefault(keyword: str) → bool

Has the specified keyword been set to a non-default value?

Parameters

keyword – The key to check

Returns

True if the specified keyword is set to a non-default value. False otherwise.

save(name='default.inp')

Save the current XTBInput instance to a file.

Parameters

name – Name of the file to save to