narupatools.ase.lammps

Integration between LAMMPS and ASE.

Functions

atoms_from_lammps_simulation

Create an ASE Atoms object based on a LAMMPS simulation.

narupatools.ase.lammps.atoms_from_lammps_simulation(simulation: narupatools.lammps._simulation.LAMMPSSimulation) → narupatools.ase._converter.Atoms

Create an ASE Atoms object based on a LAMMPS simulation.

Parameters

simulation – LAMMPS simulation to use.

Returns

ASE atoms object with a calculator that references the given simulation.