Source code for clease.montecarlo.observers.mc_observer

from abc import ABC
from ase import Atoms
from clease.datastructures import SystemChanges, MCStep

[docs]class MCObserver(ABC): """Base class for all MC observers. Child observers should override the observe_step() method.""" name = "GenericObserver" def __call__(self, system_changes: SystemChanges) -> None: """ Gets information about the system changes and can perform some action :param system_changes: List of system changes. For example, if the occupation of the atomic index 23 is changed from Mg to Al, system_change = [(23, Mg, Al)]. If an Mg atom occupying the atomic index 26 is swapped with an Al atom occupying the atomic index 12, system_change = [(26, Mg, Al), (12, Al, Mg)] """ raise NotImplementedError("Observer does not implement __call__")
[docs] def observe_step(self, mc_step: MCStep) -> None: """Observe on a MCStep object. Defaults to __call__(system_changes) for compatibility reasons. Child classes overriding this function should therefore not call the super() version. """ # use the __call__ method for backwards compatibility self(mc_step.last_move)
[docs] def reset(self) -> None: """Reset all values of the MC observer"""
[docs] def get_averages(self) -> dict: """Return averages in the form of a dictionary.""" # pylint: disable=no-self-use return {}
[docs] def calculate_from_scratch(self, atoms: Atoms) -> None: """ Method for calculating the tracked value from scratch (i.e. without using fast update methods) """
[docs] def interval_ok(self, interval: int) -> bool: """ Check if the interval specified on attach is ok. Default is that all intervals are OK :param interval: Interval controlling how often a MC observer will be called. """ # pylint: disable=no-self-use, unused-argument return True