schrodinger.application.matsci.jaguar_restart module

Utilities for Jaguar restarts.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.jaguar_restart.needs_restart(base_name)[source]

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)[source]

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)[source]

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)[source]

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)[source]

Prepare the restart directories.

Parameters

zip_files (iterable) – the zip files

schrodinger.application.matsci.jaguar_restart.remove_driver_log_file(default_job_name)[source]

Remove the driver log file.

Parameters

default_job_name (str) – the default job name