class matlantis_features.features.common.gas_formation_enthalpy.GasStandardFormationEnthalpyFeature(opt_feature: OptFeatureBase, vibration_feature: VibrationFeature)#

Bases: FeatureBase

The matlantis-feature for calculating standard formation enthalpy of gas molecule.

Methods

__init__(opt_feature, vibration_feature)

Initialize an instance.

__call__(atoms)

Calculate the formation enthalpy of the gas molecule.

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__(opt_feature: OptFeatureBase, vibration_feature: VibrationFeature) → None#

Initialize an instance.

Note

Since GasStandardFormationEnthalpyFeature instantiates an estimator in __init__,
it won’t work with multiprocessing parallelization. If you want to use this feature
in multiple processes, please make sure you use loky for the backend.
For more information, please refer to the Matlantis guidebook.

Parameters

  • opt_feature (OptFeatureBase) – Optimizer feature object used for structure optimization before the enthalpy
    calculation.

  • vibration_feature (VibrationFeature) – Feature object for calculating molecule vibration.

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

Calculate the formation enthalpy of the gas molecule.

Parameters

atoms (ASEAtoms or MatlantisAtoms) – The input structure.

Returns

The calculation results of standard formation enthalpy.

Return type

GasStandardFormationEnthalpyFeatureResult

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]