atomistics.shared.output.OutputStatic

class atomistics.shared.output.OutputStatic(forces: Callable[[], object], energy: Callable[[], object], stress: Callable[[], object], volume: Callable[[], object])

Bases: Output

Output data for a static (single-point) calculation.

forces

Callable returning atomic forces in eV/Å.

Type:

OutputCallable

energy

Callable returning the total energy in eV.

Type:

OutputCallable

stress

Callable returning the stress tensor in eV/ų.

Type:

OutputCallable

volume

Callable returning the cell volume in ų.

Type:

OutputCallable

__init__(forces: Callable[[], object], energy: Callable[[], object], stress: Callable[[], object], volume: Callable[[], object]) → None

Methods

__init__(forces, energy, stress, volume)
get(output_keys)	Get the specified output data.
keys()	Get the keys of the output data class.

Attributes

forces
energy
stress
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