- class matlantis_features.features.elasticity.complex_elastic_feature.ComplexElasticFeature(run_ase_opt_feature: ASEOptFeature, run_elastic_tensor_feature: ElasticTensorFeature, post_elastic_feature: PostElasticPropertiesFeature)#
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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 the temporary save directory from the context.
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 #
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Initialize an instance.
- Parameters
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run_ase_opt_feature (ASEOptFeature) – Optimizer feature object used for elastic tensor calculation.
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run_elastic_tensor_feature (ElasticTensorFeature) – Feature object for calculating the elastic tensor.
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post_elastic_feature (PostElasticPropertiesFeature) – Feature object for calculating the elastic properties.
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- __call__(atoms: Union[Atoms, MatlantisAtoms]) ComplexElasticFeatureResult #
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Perform the feature’s calculation.
- Parameters
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atoms (ASEAtoms or MatlantisAtoms) – Atoms object containing the target system.
- Returns
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Dataclass object containing the calculation result.
- Return type
- attach_ctx(ctx: Optional[Context] = None) None #
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Attach the feature to matlantis_features.utils.Context.
- Parameters
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ctx (Context or None, optional) – The matlantis_features.utils.Context object. Defaults to None.
- check_estimator_fn(estimator_fn: Optional[Callable[[], Estimator]]) None #
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Checks if the given estimator function is None and output a warning if so.
- Parameters
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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 #
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Estimate the cost of the feature.
- Parameters
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atoms (ASEAtoms or MatlantisAtoms or None, optional) – The input atoms. Defaults to None.
- Returns
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The cost of the feature.
- Return type
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FeatureCost
- classmethod from_dict(res: Dict[str, Any]) FeatureBase #
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Construct a FeatureBase object from serialized dict.
- Parameters
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res (dict[str, Any]) – A dict containing a serialized FeatureBase from to_dict().
- Returns
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The deserialized object from provided dict.
- Return type
- get_savedir_from_ctx() Path #
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Get the temporary save directory from the context.
- Returns
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The temporary save directory .
- Return type
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pathlib.Path
- init_scope() Iterator[None] #
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Context manager that enable to set attribution of the feature.
- Returns
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Init_scope context manager.
- Return type
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Iterator[None]
- repeat(n_repeat: int) Self #
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Set the maximum number of times that allowed to run the __call__ function.
- Parameters
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n_repeat (int) – The maximum number of repeats.
- Returns
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The feature.
- Return type
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Self
- to_dict() Dict[str, Any] #
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Dictionary representation of the FeatureBase.
- Returns
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A dict containing a serialized FeatureBase.
- Return type
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dict[str, Any]
Resource Library
matlantis_features.features.elasticity.complex_elastic_feature.ComplexElasticFeature