Propagation
schemas.workflow.westpa.cfg.propagation.PropagationConfig
¶
Bases: BaseModel
Propagation settings for WESTPA.
block_size: int = Field(default=1)
class-attribute
instance-attribute
¶
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: bool = Field(default=True)
class-attribute
instance-attribute
¶
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: str | None = None
class-attribute
instance-attribute
¶
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: int | None = None
class-attribute
instance-attribute
¶
Max number of iterations to run.
save_transition_matrices: bool = True
class-attribute
instance-attribute
¶
Save transition matrices.