class matlantis_features.features.reaction.rest_scan.RestScanFeatureResult(trajectory_logger: TrajectoryLogger, traj_path: Optional[str], converged: bool, warnflag: Optional[int])#

Bases: object

A dataclass for result of RestScanFeature.

Methods

__init__(trajectory_logger, traj_path, …)

from_trajectory(traj_file_name)

Get RestScanFeatureResult from trajectory file.

get_images([kink_dx, local_minima_de])

Summerize the images of the restscan result.

plot([plt_name, kink_dx, local_minima_de])

Plot the energy profile along the images of the restscan result.
__init__(trajectory_logger: TrajectoryLogger, traj_path: Optional[str], converged: bool, warnflag: Optional[int]) → None#
classmethod from_trajectory(traj_file_name: Union[str, Path]) → RestScanFeatureResult#

Get RestScanFeatureResult from trajectory file.

Parameters

traj_file_name (str or pathlib.Path) – Path to the trajectory file.

Returns

RestScanFeatureResult.

Return type

RestScanFeatureResult

get_images(kink_dx: float = 0.1, local_minima_de: Optional[float] = None) → List[Atoms]#

Summerize the images of the restscan result.

Parameters

  • kink_dx (float, optional) – Images whose maximum distance is not more than dx are regarded as identical
    and omitted. Defaults to 0.1.

  • local_minima_de (float or None, optional) – If de is given, returns a summary up to the last local minimum.
    Here, de is the threshold to be regarded as local minimum. Defaults to None.

Returns

A list of images.

Return type

List[Atoms]

plot(plt_name: Optional[str] = None, kink_dx: float = 0.1, local_minima_de: Optional[float] = None) → Figure#

Plot the energy profile along the images of the restscan result.

Parameters

  • 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.

  • kink_dx (float, optional) – Images whose maximum distance is not more than dx are regarded as identical
    and omitted. Defaults to 0.1.

  • local_minima_de (float or None, optional) – If de is given, returns a summary up to the last local minimum.
    Here, de is the threshold to be regarded as local minimum. Defaults to None.

Returns

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

Return type

go.Figure

Attributes

trajectory_logger: TrajectoryLogger#
traj_path: Optional[str]#
converged: bool#
warnflag: Optional[int]#