class matlantis_features.features.elasticity.complex_elastic_feature.ComplexElasticFeature(run_ase_opt_feature: ASEOptFeature, run_elastic_tensor_feature: ElasticTensorFeature, post_elastic_feature: PostElasticPropertiesFeature)#

Bases: FeatureBase

The matlantis-feature for calculating elasticity related properties.

This feature calls both ElasticTensorFeature and PostElasticPropertiesFeature.

Methods

__init__(run_ase_opt_feature, …)

Initialize an instance.

__call__(atoms)

Perform the feature’s calculation.

attach_ctx([ctx])

Attach the feature to matlantis_features.utils.Context.

check_estimator_fn(estimator_fn)

Checks if the given estimator function is None and output a warning if so.

cost_estimate([atoms])

Estimate the cost of the feature.

from_dict(res)

Construct a FeatureBase object from serialized dict.

get_savedir_from_ctx()

Get the temporary save directory from the context.

init_scope()

Context manager that enable to set attribution of the feature.

repeat(n_repeat)

Set the maximum number of times that allowed to run the __call__ function.

to_dict()

Dictionary representation of the FeatureBase.
__init__(run_ase_opt_feature: ASEOptFeature, run_elastic_tensor_feature: ElasticTensorFeature, post_elastic_feature: PostElasticPropertiesFeature) → None#

Initialize an instance.

Parameters

  • run_ase_opt_feature (ASEOptFeature) – Optimizer feature object used for elastic tensor calculation.

  • run_elastic_tensor_feature (ElasticTensorFeature) – Feature object for calculating the elastic tensor.

  • post_elastic_feature (PostElasticPropertiesFeature) – Feature object for calculating the elastic properties.

__call__(atoms: Union[Atoms, MatlantisAtoms]) → ComplexElasticFeatureResult#

Perform the feature’s calculation.

Parameters

atoms (ASEAtoms or MatlantisAtoms) – Atoms object containing the target system.

Returns

Dataclass object containing the calculation result.

Return type

ComplexElasticFeatureResult

attach_ctx(ctx: Optional[Context] = None) → None#

Attach the feature to matlantis_features.utils.Context.

Parameters

ctx (Context or None, optional) – The matlantis_features.utils.Context object. Defaults to None.

check_estimator_fn(estimator_fn: Optional[Callable[[], Estimator]]) → None#

Checks if the given estimator function is None and output a warning if so.

Parameters

estimator_fn (EstimatorFnType or None, optional) – A factory method to create a custom estimator.
Please refer Customizing estimator used in matlantis-features for detail. Defaults to None.

cost_estimate(atoms: Optional[Union[Atoms, MatlantisAtoms]] = None) → FeatureCost#

Estimate the cost of the feature.

Parameters

atoms (ASEAtoms or MatlantisAtoms or None, optional) – The input atoms. Defaults to None.

Returns

The cost of the feature.

Return type

FeatureCost

classmethod from_dict(res: Dict[str, Any]) → FeatureBase#

Construct a FeatureBase object from serialized dict.

Parameters

res (dict[str, Any]) – A dict containing a serialized FeatureBase from to_dict().

Returns

The deserialized object from provided dict.

Return type

FeatureBase

get_savedir_from_ctx() → Path#

Get the temporary save directory from the context.

Returns

The temporary save directory .

Return type

pathlib.Path

init_scope() → Iterator[None]#

Context manager that enable to set attribution of the feature.

Returns

Init_scope context manager.

Return type

Iterator[None]

repeat(n_repeat: int) → Self#

Set the maximum number of times that allowed to run the __call__ function.

Parameters

n_repeat (int) – The maximum number of repeats.

Returns

The feature.

Return type

Self

to_dict() → Dict[str, Any]#

Dictionary representation of the FeatureBase.

Returns

A dict containing a serialized FeatureBase.

Return type

dict[str, Any]