Calculations#
aiida-lammps has two different types of calculations LammpsBaseCalculation and LammpsRawCalculation. The LammpsBaseCalculation generates a LAMMPS input script for a single stage calculation from a set of parameters passed as as dictionary to the calculation. However, to give more flexibility for cases not being tractable with a single stage calculation, or that require options not covered by the LammpsBaseCalculation the LammpsRawCalculation is designed to be able to accept any LAMMPS script as an input.