shnitsel.io.pyrai2md

Submodules

• shnitsel.io.pyrai2md.format_reader
• shnitsel.io.pyrai2md.parse

Functions

parse_pyrai2md(traj_path[, loading_parameters])

Function to read a trajector of the PyrAI2md format.

Package Contents

parse_pyrai2md(traj_path, loading_parameters=None)

Function to read a trajector of the PyrAI2md format.

Parameters:

• pathlist (PathOptionsType) – Path to the directory containing a PyrAI2md output file list

• 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