shnitsel.io.newtonx

Submodules

• shnitsel.io.newtonx.format_reader
• shnitsel.io.newtonx.parse

Functions

parse_newtonx(traj_path[, loading_parameters])

Function to read a NewtonX trajectory directory into a Dataset with standard shnitsel annotations and units

Package Contents

parse_newtonx(traj_path, loading_parameters=None)

Function to read a NewtonX trajectory directory into a Dataset with standard shnitsel annotations and units

Parameters:

• pathlist (PathOptionsType) – Path to the NewtonX trajectory output

• loading_parameters (LoadingParameters | None, optional) – Parameter settings for e.g. standard units or state names.

• traj_path (shnitsel.io.helpers.PathOptionsType)

Returns:

The Dataset object containing all of the loaded data in default shnitsel units

Return type:

xr.Dataset