schrodinger.application.matsci.jaguar_restart module¶

Utilities for Jaguar restarts.

schrodinger.application.matsci.jaguar_restart.needs_restart(base_name)¶

Return True if the Jaguar job corresponding to the given base name needs to be restarted.

Parameters:	base_name (str) – the base name
Return type:	bool
Returns:	True if the job needs to be restarted

schrodinger.application.matsci.jaguar_restart.get_existing_files(files=None, patterns=None, base_names=None, base_name_exts=None)¶

Return existing files.

Parameters:	files (iterable or None) – file names patterns (iterable or None) – shell file patterns to glob for base_names (iterable or None) – base names of files base_name_exts (iterable or None) – base name extensions of files, if None then Jaguar .out, .01.in, and *.01.mae are used
Return type:	set
Returns:	existing files

schrodinger.application.matsci.jaguar_restart.set_restart_input_files(job_builder, files=None, patterns=None, base_names=None)¶

Among the given files add those that exist to the given job builder.

Parameters:	job_builder (`launchapi.JobSpecificationArgsBuilder`) – the job specification builder object files (iterable or None) – the restart input file names patterns (iterable or None) – shell file patterns to glob for base_names (iterable or None) – base names of Jaguar .out, .01.in, and *.01.mae

schrodinger.application.matsci.jaguar_restart.get_restart_zip_files(base_names=None, base_name_patterns=None)¶

Return the restart zip files.

Parameters:	base_names (iterable or None) – base names of zip files base_name_patterns* (iterable or None) – shell base name patterns to glob for
Return type:	list
Returns:	restart zip files

schrodinger.application.matsci.jaguar_restart.prepare_restart_dirs(zip_files)¶

Prepare the restart directories.

Parameters:	zip_files (iterable) – the zip files

schrodinger.application.matsci.jaguar_restart.remove_driver_log_file(default_job_name)¶

Remove the driver log file.

Parameters:	default_job_name (str) – the default job name