tcutility.analysis.task_specific package#

Submodules#

tcutility.analysis.task_specific.irc module#

create_result_objects(job_dirs)[source]#

Creates a list of Result objects from a list of directories.

Return type:

List[Result]

concatenate_irc_trajectories(result_objects, reverse=False)[source]#

Concatenates trajectories from irc calculations, often being forward and backward, through the RMSD values.

Parameters:

  • job_dirs – A list of directories containing the ams.rkf files.

  • user_log_level – The log level set by the user.

  • reverse (bool) – A boolean indicating whether to reverse the trajectory. Default is False.

Return type:

Tuple[List[Molecule], List[float]]

Returns:

A tuple containing a list of Molecule objects and a list of energies.

Raises:

Exception – If an exception is raised in the try block, it is caught and printed.

Module contents#