schrodinger.application.macromodel.paraUtils module¶
Copyright Schrodinger, LLC. All rights reserved.
This is a common module for parallel job execution. It provides functionalities to configure and run parallel jobs. Currently this script is used by epik_driver, bmin_driver, and ligprep_driver.
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schrodinger.application.macromodel.paraUtils.
add_para_job_options
(parser, options=None)¶ Adds common para job control options to a SingleDashOptionParser instance.
Parameters: - parser (SingleDashOptionParser) – Instance of SingleDashOptionParser
- options (List) – List of module enums that indicate what options to add to the parser.
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schrodinger.application.macromodel.paraUtils.
validate_options
(options)¶ Validate the job control options
Parameters: options (Instance) – object containing values of para job options
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schrodinger.application.macromodel.paraUtils.
print_job_info
(argv, driver_script, version)¶ Check command line arguments passed and environment variables based on the driver.
Parameters:
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schrodinger.application.macromodel.paraUtils.
launch_subjobs
(options, driver_script, backend_instance, backend_args, job_input_file, job_output_file, cmd_append='', merge=True, prepare_subjob_callback=None, callback_data={}, split_input_file=True, post_execution_processing_callback=None, post_execution_processing_callback_data={})¶ Launch subjobs.
Parameters: - options (Instance) – object containing values of para job options
- driver_script (String) – Driver script name
- backend_instance (_Backend) – Instance of the _Backend
- backend_args (List) – List of arguments
- job_input_file (String) – Job input file
- job_output_file (String) – Job output file
- cmd_append (String) – Command to be appended to subjob command
- merge (Boolean) – Whether to join subjob outputs or not
- prepare_subjob_callback (Function) – Function to be called to prepare subjob data
- callback_data (Dictionary) – A dictionary to be passed to subjob callback