Data#
aiida-lammps has two specific data types, the LammpsPotentialData handling the different types of interatomic potentials and the LammpsTrajectory dealing with the atomic positions and the time dependent site dependent calculated properties of the system.
Another data set of interest, is the parameters, this is a dictionary that contains the instructions on how to generate the LAMMPS input file. It abstracts, as much as possible, the generation of a single stage LAMMPS calculation input file into a python dictionary.