shnitsel.io.sharc

Submodules

• shnitsel.io.sharc.format_reader
• shnitsel.io.sharc.parse_initial_conditions
• shnitsel.io.sharc.parse_trajectory
• shnitsel.io.sharc.qm_helpers

Functions

iconds_to_frames(iconds)	Function to convert the icond coordinate into a trajid coordinate and also build a combined frame`+`time multiindex as frame
read_traj(traj_path[, loading_parameters])	Function to read a single SHARC trajectory directory

Package Contents

iconds_to_frames(iconds)

Function to convert the icond coordinate into a trajid coordinate and also build a combined frame`+`time multiindex as frame

Will exempt atNames and atNums from the rearrangement.

Parameters:

iconds (xr.Dataset) – input dataset to replace the dimension in

Raises:

ValueError – Raised if at least one array has size 0 in one coordinate

Returns:

The transformed dataset

Return type:

xr.Dataset

read_traj(traj_path, loading_parameters=None)

Function to read a single SHARC trajectory directory

Parameters:

• traj_path (PathOptionsType) – The path to load the trajectory form

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

Returns:

The parsed SHARC directory as a Dataset

Return type:

xr.Dataset