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.

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.

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

Remove the driver log file.