Trajectory

class emmet.core.trajectory.Trajectory(**data)

Bases: RelaxTrajectory, _MDMixin

Trajectory with flexibility for electronic structure molecular dynamics.

Parameters:

• magmoms (list[list[float]] | None)

• temperature (list[float] | None)

• velocities (list[list[tuple[float, float, float]]] | None)

• time_step (float | None)

• ionic_step_properties (set[str])

• elements (list[int])

• cart_coords (list[list[tuple[float, float, float]] | None])

• num_ionic_steps (int)

• lattice (list[tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]]] | None)

• energy (list[float] | None)

• forces (list[list[tuple[float, float, float]]] | None)

• stress (list[tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]]] | None)

• electronic_steps (list[list[ElectronicStep]] | None)

• num_electronic_steps (list[int] | None)

• e_wo_entrp (list[float] | None)

• e_fr_energy (list[float] | None)

• identifier (str | None)

• task_type (TaskType | None)

• run_type (RunType | None)

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].