schrodinger.application.desmond.starter.generator.common module

schrodinger.application.desmond.starter.generator.common.prepare_files_and_command_for_restart(args: schrodinger.application.desmond.starter.ui.cmdline.BaseArgs) → Optional[List[str]]

Using the parse command line arguments, read the checkpoint, prepare the files needed for restarting and return the command to restart the job.

Returns None if the multisim stage could not be found.

Parameters

args – Command line arguments.

schrodinger.application.desmond.starter.generator.common.is_fmp(input_fname: str) → bool

Return True if the input_fname is for an fmp file. Returns False otherwise.

schrodinger.application.desmond.starter.generator.common.find_fmpdb_file(args: schrodinger.application.desmond.starter.ui.cmdline.BaseArgs) → Optional[str]

Tries to find the fmpdb file’s name if it’s needed. If it cannot find, returns None and issues a warning message.

schrodinger.application.desmond.starter.generator.common.prepare_files_and_command_for_fep_restart_extend(args: schrodinger.application.desmond.starter.ui.fep_plus.FepPlusArgs, edges: List[str], launcher_stage_name: str = 'fep_launcher')

exception schrodinger.application.desmond.starter.generator.common.RestartException

Bases: Exception

__init__(*args, **kwargs)

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.