atomistics.calculators.lammps.helpers

Functions

lammps_calc_md(lmp_instance, run_str, run, ...)	Run a full MD simulation by collecting output every thermo steps.
lammps_calc_md_step(lmp_instance, run_str, run)	Execute a single MD run segment and collect output quantities.
lammps_get_structure(structure, lmp_instance)	Capture the current cell, positions, and velocities of a live LAMMPS session as a standalone ase.Atoms snapshot.
lammps_run(structure, potential_dataframe[, ...])	Initialise a LAMMPS instance, load the structure and potential, and run an input template.
lammps_shutdown(lmp_instance[, close_instance])	Issue a clear command to the LAMMPS instance and optionally close it.
lammps_thermal_expansion_loop(structure, ...)	Run NPT molecular dynamics at a sequence of temperatures to compute thermal expansion.