Simulation CodesΒΆ

The second interactive tutorial demonstrates the pyiron interface to the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). LAMMPS is used to calculate finite temperature molecular dynamics trajectories and to optimise the lattice constants for a series of interatomic potentials. Finally the pyiron tables object is introduce to collect the simulation results of multiple calculations in a single pandas Dataframe for further processing.