get_trajectories_from_calculations
- emmet.core.vasp.calculation.get_trajectories_from_calculations(calculations, separate=True, traj_class=RelaxTrajectory, **kwargs)
Create trajectories from a list of Calculation Objects.
Includes an option to join trajectories with the same calc_type. Note that if no input is provided in the calculation, the calculation is split off into its own trajectory.
By default, splits every calculation into a separate Trajectory.
- Return type:
list[RelaxTrajectory]- Parameters:
calculations (list[Calculation])
separate (bool)
traj_class (Type[RelaxTrajectory])
Parameters
task_doc : emmet.core.TaskDoc separate : bool = True by default
Whether to split all calculations into separate Trajectory objects, or to join them if their calc types are identical.
- traj_classRelaxTrajectory
Class to use in deserializing the trajectory data. Defaults to RelaxTrajectory, which contains just enough fields for a relaxation trajectory. Could be used to return a full Trajectory if MD data is desired.
- kwargs
Other kwargs to pass to Trajectory
Returns
list of Trajectory