schrodinger.application.bb_database.bb_job_utils module

Does job-specific work for bb_database_driver.py.

Copyright Schrodinger LLC, All Rights Reserved.

exception schrodinger.application.bb_database.bb_job_utils.MissingInputFileError

Bases: Exception

Used when an input file for a job is missing.

schrodinger.application.bb_database.bb_job_utils.get_jobname(args: argparse.Namespace) → str

Returns the job name based on the environment or args.

schrodinger.application.bb_database.bb_job_utils.get_key_files(args: argparse.Namespace) → list[str]

Returns key file names based on args.bbkeys and whether runtime paths should be used.

schrodinger.application.bb_database.bb_job_utils.set_input_and_output_files(args: argparse.Namespace, jsb: schrodinger.job.launchapi.JobSpecificationArgsBuilder) → None

Registers input and output files through a JobSpecificationArgsBuilder. Raises a MissingInputFileError if a required input file is missing.

schrodinger.application.bb_database.bb_job_utils.set_jsb_input_file(jsb: schrodinger.job.launchapi.JobSpecificationArgsBuilder, infile: str) → None

Wrapper around JobSpecificationArgsBuilder.setInputFile() that raises a MissingInputFileError when the aforementioned function raises a RuntimeError due to a missing input file. Re-raises the RuntimeError if it occurs for a different reason.