shnitsel.io.pyrai2md#

Submodules#

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.shared.helpers.PathOptionsType)

Returns:

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

Return type:

xr.Dataset