atomistics.calculators.lammps.libcalculator

Functions

calc_molecular_dynamics_langevin_with_lammpslib(...)	Run Langevin (NVE + Langevin thermostat) molecular dynamics using the LAMMPS library interface.
calc_molecular_dynamics_nph_with_lammpslib(...)	Run NPH (isoenthalpic-isobaric ensemble) molecular dynamics using the LAMMPS library interface.
calc_molecular_dynamics_npt_with_lammpslib(...)	Run NPT (isothermal-isobaric ensemble) molecular dynamics using the LAMMPS library interface.
calc_molecular_dynamics_nvt_with_lammpslib(...)	Run NVT (canonical ensemble) molecular dynamics using the LAMMPS library interface.
calc_molecular_dynamics_thermal_expansion_with_lammpslib(...)	Compute thermal expansion via NPT MD across a temperature range using the LAMMPS library interface.
calc_static_with_lammpslib(structure, ...[, ...])	Run a static calculation using the LAMMPS library interface.
evaluate_with_lammpslib(task_dict, ...[, ...])	Evaluate a task dictionary using the LAMMPS library interface, managing the instance lifecycle.
optimize_positions_and_volume_with_lammpslib(...)	Relax atomic positions and cell using the LAMMPS library interface.
optimize_positions_with_lammpslib(structure, ...)	Relax atomic positions using the LAMMPS library interface (cell fixed).