class matlantis_features.features.reaction.reaction_string.ReactionStringFeatureResult(feature: ReactionStringFeature, call_params: Dict[str, Any], output: ReactionStringFeatureOutput, calculator_info: Optional[Dict[str, Any]], version_info: Dict[str, Any], user_info: Dict[str, Any])#

Bases: FeatureBaseResult

A dataclass containing the result for ReactionStringFeature.

Methods

__init__(feature, call_params, output, …)

from_dict(res)

Construct a FeatureBaseResult object from serialized dict.

load(filename)

Construct a FeatureBaseResult object from serialized dict.

plot_energy([segment_id, plt_name])

Plot the energy profile along the reaction path.

save(filename)

Construct a FeatureBaseResult object from serialized dict.

to_dict()

Dictionary representation of the FeatureBaseResult.

to_gif([gif_name, rotation])

Creates gif file to show the movement of atoms along the reaction path.

to_traj(traj_name)

Creates ase.io.Trajectory to save the reaction path.

__init__(feature: ReactionStringFeature, call_params: Dict[str, Any], output: ReactionStringFeatureOutput, calculator_info: Optional[Dict[str, Any]], version_info: Dict[str, Any], user_info: Dict[str, Any]) None#
classmethod from_dict(res: Dict[str, Any]) FeatureBaseResult#

Construct a FeatureBaseResult object from serialized dict.

Parameters

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

Returns

The deserialized object from provided dict.

Return type

FeatureBaseResult

classmethod load(filename: str) FeatureBaseResult#

Construct a FeatureBaseResult object from serialized dict.

Parameters

filename (str) – Name of file to save the FeatureBaseResult to.

Returns

The FeatureBaseResult object if loading was successful.

Return type

FeatureBaseResult

plot_energy(segment_id: Optional[int] = None, plt_name: Optional[str] = None) Figure#

Plot the energy profile along the reaction path.

Parameters
  • segment_id (int or None, optional) – The index of the segment of path to plot. If None, all the path segments will be
    plotted togather. Defaults to None.

  • plt_name (str or None, optional) – The file name to which the plot of the energy profile
    will be saved. Supported formats include ‘png’ ‘jpg’ ‘jpeg’ ‘webp’ ‘svg’
    and ‘pdf’. If ‘None’ is provided, the figure will not be saved. Defaults to None.

Returns

The plot of the energy profile in the reaction string calculation result as a
plotly.graph_objects.Figure instance.

Return type

go.Figure

save(filename: str) bool#

Construct a FeatureBaseResult object from serialized dict.

Parameters

filename (str) – Name of file to save the FeatureBaseResult to.

Returns

Whether saving the result was successful or not.

Return type

bool

to_dict() Dict[str, Any]#

Dictionary representation of the FeatureBaseResult.

Returns

A dict containing a serialized FeatureBaseResult.

Return type

dict[str, Any]

to_gif(gif_name: Optional[str] = None, rotation: str = ‘0x,0y,0z’) None#

Creates gif file to show the movement of atoms along the reaction path.

Parameters
  • gif_name (str or None, optional) – The file name to which the reaction path will be
    saved. Defaults to None.

  • rotation (str, optional) – The viewing angle. Defaults to ‘0x,0y,0z’.

to_traj(traj_name: str) None#

Creates ase.io.Trajectory to save the reaction path.

Parameters

traj_name (str) – The file name to which the NEB trajectory will be saved.

Attributes

feature: ReactionStringFeature#
output: ReactionStringFeatureOutput#
call_params: Dict[str, Any]#
calculator_info: Optional[Dict[str, Any]]#
version_info: Dict[str, Any]#
user_info: Dict[str, Any]#