Simulation Engine: Interface

class mlip.simulation.simulation_engine.SimulationEngine(atoms: Atoms, force_field: ForceField, config: SimulationConfig)

Abstract base class of a simulation engine that can be implemented by different backends and can, in principle, run many types of simulations (e.g., MD or energy minimizations).

__init__(atoms: Atoms, force_field: ForceField, config: SimulationConfig) → None

Constructor that initializes the simulation state and an empty list of loggers. Engine-specific initialization is then delegated to ._initialize()

Parameters:

  • atoms – The atoms of the system to simulate.

  • force_field – The force field to use in the simulation.

  • config – The configuration/settings of the simulation.

Raises:

ValueError – if input system has only one atom.

abstract run() → None

Runs the simulation and populates the simulation state during the run. Note that this method should only be called once and its behaviour will not be defined if called a second time.

attach_logger(logger: Callable[[SimulationState], None]) → None

Adds a logger to the list of loggers of the simulation engine.

The logger function must only take in a single argument, the simulation state, and it shall not return anything.

Parameters:

logger – The logger to add.

abstract _initialize(atoms: Atoms, force_field: ForceField, config: SimulationConfig) → None

Subclasses should implement this method to handle their specific initialization.

Parameters:

  • atoms – The atoms of the system to simulate.

  • force_field – The force field to use in the simulation.

  • config – The configuration/settings of the simulation.