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.

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.

schrodinger.application.macromodel.paraUtils.validate_options(options)

Validate the job control options

Parameters

options (Instance) – object containing values of para job options

schrodinger.application.macromodel.paraUtils.print_job_info(argv, driver_script, version)

Check command line arguments passed and environment variables based on the driver.

Parameters

  • argv (String) – Command line arguments

  • driver_script (String) – Driver script name

  • version (String) – Driver script version

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