Propagation

PropagationConfig

Bases: BaseModel

Propagation settings for WESTPA.

block_size = Field(default=1)

An integer defining how many segments should be passed to a worker at a time. When using the serial work manager, this value should be set to the maximum number of segments per iteration to avoid significant overhead incurred by the locking mechanism in the WMFutures framework. Parallel work managers might benefit from setting this value greater than one in some instances to decrease network communication load.

gen_istates = Field(default=True)

Boolean specifying whether to generate initial states from the basis states. The executable propagator defines a specific configuration block, and custom propagators should override the WESTPropagator.gen_istate() method.

max_run_wallclock = None

A time in dd:hh:mm:ss or hh:mm:ss specifying the maximum wallclock time of a particular WESTPA run. If running on a batch queuing system, this time should be set to less than the job allocation time to ensure that WESTPA shuts down cleanly.

max_total_iterations = None

Max number of iterations to run.

save_transition_matrices = True

Save transition matrices.