LammpsTrajectory#
During the course of a LAMMPS simulation large trajectory files are generated. However, these are text files that can be compressed greatly reducing the used space. Hence, storing them directly in the AiiDA repository is not efficient. The LammpsTrajectory data class takes care of this by storing each trajectory step is as a separate file, within a compressed zip folder. Thus reducing storage space, and allowing for fast access to each step.
It is possible to access the data for each step using several methods:
get_step_string(): which returns the raw step string from the LAMMPS output for a given step.get_step_data(): which returns the parsed data for a given step.get_step_structure(): which returns aStructureDatainstance for the crystal structure for a given step.