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