BioSimSpace.Process.ProcessRunner

class BioSimSpace.Process.ProcessRunner(processes, name='runner', work_dir=None, nest_dirs=True)

A class for managing and running multiple simulation processes, e.g. a free energy simulation at multiple lambda values.

__init__(processes, name='runner', work_dir=None, nest_dirs=True)

Constructor.

Parameters

• processes ([Process]) – A list of process objects.

• name (str) – The name of the of processes.

• work_dir (str) – The working directory for the processes.

• nest_dirs (bool) – Whether to nest the working directory of the processes inside the process runner top-level directory.

Methods

__delattr__(name, /)	Implement delattr(self, name).
__dir__()	Default dir() implementation.
__eq__(value, /)	Return self==value.
__format__(format_spec, /)	Default object formatter.
__ge__(value, /)	Return self>=value.
__getattribute__(name, /)	Return getattr(self, name).
__gt__(value, /)	Return self>value.
__hash__()	Return hash(self).
__init__(processes[, name, work_dir, nest_dirs])	Constructor.
__init_subclass__	This method is called when a class is subclassed.
__le__(value, /)	Return self<=value.
__lt__(value, /)	Return self<value.
__ne__(value, /)	Return self!=value.
__new__(**kwargs)	Create and return a new object.
__reduce__()	Helper for pickle.
__reduce_ex__(protocol, /)	Helper for pickle.
__repr__()	Return a human readable string representation of the object.
__setattr__(name, value, /)	Implement setattr(self, name, value).
__sizeof__()	Size of object in memory, in bytes.
__str__()	Return a human readable string representation of the object.
__subclasshook__	Abstract classes can override this to customize issubclass().
_nest_directories(processes)	Helper function to nest processes inside the runner’s working directory.
addProcess(process)	Add a process to the runner.
errored()	Return the indices of the errored processes.
getName()	Return the process runner name.
isError()	Return whether each process is in an error state.
isQueued()	Return whether each process is queued.
isRunning()	Return whether each process is running.
kill(index)	Kill a specific process. The same can be achieved using:
killAll()	Kill all of the processes.
nError()	Return the number of errored processes.
nProcesses()	Return the number of processes.
nQueued()	Return the number of queued processes.
nRunning()	Return the number of running processes.
processes()	Return the list of processes.
queued()	Return the indices of the queued processes.
removeProcess(index)	Remove a process from the runner.
restartFailed()	Restart any jobs that are in an error state.
runTime()	Return the run time for each process.
running()	Return the indices of the running processes.
setName(name)	Set the process runner name.
start(index)	Start a specific process. The same can be achieved using:
startAll()	Start all of the processes.
workDir()	Return the working directory.

Attributes

__dict__
__doc__
__module__
__weakref__	list of weak references to the object (if defined)