matcalc.backend._base module

class SimulationResult(structure: Structure, potential_energy: float, kinetic_energy: float, energy: float, forces: np.typing.NDArray[np.float64], stress: np.typing.NDArray[np.float64])[source]

Bases: NamedTuple

Container for results from PES calculators.

Create new instance of SimulationResult(structure, potential_energy, kinetic_energy, energy, forces, stress)

_asdict()[source]

Return a new dict which maps field names to their values.

_field_defaults = {}[source]

_fields = ('structure', 'potential_energy', 'kinetic_energy', 'energy', 'forces', 'stress')[source]

classmethod _make(iterable)[source]

Make a new SimulationResult object from a sequence or iterable

_replace(**kwds)[source]

Return a new SimulationResult object replacing specified fields with new values

energy: float[source]

Alias for field number 3

forces: np.typing.NDArray[np.float64][source]

Alias for field number 4

kinetic_energy: float[source]

Alias for field number 2

potential_energy: float[source]

Alias for field number 1

stress: np.typing.NDArray[np.float64][source]

Alias for field number 5

structure: Structure[source]

Alias for field number 0