narupatools.lammps

Interpolability with the LAMMPS package.

Modules

narupatools.lammps.calculator	ASE calculator that uses LAMMPS to calculate energies and forces.
narupatools.lammps.constants	Constants used by the LAMMPS API.
narupatools.lammps.converter	Converter functions for interfacing with LAMMPS.
narupatools.lammps.dynamics	Molecular dynamics run directly in LAMMPS.
narupatools.lammps.exceptions	Custom exceptions that wrap LAMMPS output.
narupatools.lammps.output_capture	Captures output from stdout, for reading results from LAMMPS.
narupatools.lammps.region	Regions in LAMMPS simulations.
narupatools.lammps.simulation	Wrapper around LAMMPS simulation.
narupatools.lammps.units	Unit conversions for LAMMPS.
narupatools.lammps.warnings	Custom warnings that wrap LAMMPS warnings printed to the console.