md_output#

atomate2.vasp.jobs.md.md_output(structure, vasp_dir, traj_ids, prev_traj_ids)[source]#

Collect output references of a multistep MD flow.

Parameters:

  • structure (.Structure) – The final structure to be stored.

  • vasp_dir (str or Path) – The path to the folder containing the last calculation of a MultiMDMaker.

  • traj_ids (list of str) – List of the uuids of the jobs that will compose the trajectory.

  • prev_traj_ids (list of str) – List of the uuids of the jobs coming from previous flow that will be added to the trajectory.

Return type:

The output dictionary.