atomistics.shared.output.OutputMolecularDynamics

class atomistics.shared.output.OutputMolecularDynamics(positions: Callable[[], object], cell: Callable[[], object], forces: Callable[[], object], temperature: Callable[[], object], energy_pot: Callable[[], object], energy_tot: Callable[[], object], pressure: Callable[[], object], velocities: Callable[[], object], volume: Callable[[], object])

Bases: Output

Output data for a molecular dynamics calculation.

positions

Callable returning atomic positions in Å.

Type:

OutputCallable

cell

Callable returning the simulation cell matrix in Å.

Type:

OutputCallable

forces

Callable returning atomic forces in eV/Å.

Type:

OutputCallable

temperature

Callable returning the instantaneous temperature in K.

Type:

OutputCallable

energy_pot

Callable returning the potential energy in eV.

Type:

OutputCallable

energy_tot

Callable returning the total energy in eV.

Type:

OutputCallable

pressure

Callable returning the pressure tensor in GPa.

Type:

OutputCallable

velocities

Callable returning atomic velocities in Å/ps.

Type:

OutputCallable

volume

Callable returning the cell volume in ų.

Type:

OutputCallable

__init__(positions: Callable[[], object], cell: Callable[[], object], forces: Callable[[], object], temperature: Callable[[], object], energy_pot: Callable[[], object], energy_tot: Callable[[], object], pressure: Callable[[], object], velocities: Callable[[], object], volume: Callable[[], object]) → None

Methods

__init__(positions, cell, forces, ...)
get(output_keys)	Get the specified output data.
keys()	Get the keys of the output data class.

Attributes

positions
cell
forces
temperature
energy_pot
energy_tot
pressure
velocities
volume

get(output_keys: Iterable[str]) → dict

Get the specified output data.

Parameters:

output_keys (tuple) – The keys of the output data to retrieve.

Returns:

The output data.

Return type:

dict

classmethod keys() → tuple

Get the keys of the output data class.

Returns:

The keys of the output data class.

Return type:

tuple