atomistics.shared.output.OutputEnergyVolumeCurve

class atomistics.shared.output.OutputEnergyVolumeCurve(b_prime_eq: Callable[[], object], bulkmodul_eq: Callable[[], object], volume_eq: Callable[[], object], energy_eq: Callable[[], object], fit_dict: Callable[[], object], energy: Callable[[], object], volume: Callable[[], object])

Bases: EquilibriumEnergy, EquilibriumVolume, EquilibriumBulkModul, EquilibriumBulkModulDerivative

Output data for an energy-volume curve workflow.

Combines equilibrium properties with the raw EOS fit data.

fit_dict

Callable returning the full EOS fit parameter dictionary.

Type:

OutputCallable

energy

Callable returning the energies at each sampled volume in eV.

Type:

OutputCallable

volume

Callable returning the sampled volumes in ų.

Type:

OutputCallable

__init__(b_prime_eq: Callable[[], object], bulkmodul_eq: Callable[[], object], volume_eq: Callable[[], object], energy_eq: Callable[[], object], fit_dict: Callable[[], object], energy: Callable[[], object], volume: Callable[[], object]) → None

Methods

__init__(b_prime_eq, bulkmodul_eq, ...)
get(output_keys)	Get the specified output data.
keys()	Get the keys of the output data class.

Attributes

fit_dict
energy
volume
energy_eq
volume_eq
bulkmodul_eq
b_prime_eq

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