process_rss#
- autoplex.data.rss.utils.process_rss(atom, mlip_path, output_file_name, mlip_type, scalar_pressure_method, scalar_exp_pressure, scalar_pressure_exponential_width, scalar_pressure_low, scalar_pressure_high, max_steps, force_tol, stress_tol, Hookean_repul, hookean_paras, write_traj, device, isol_es)[source]#
Run RSS on a single thread using MLIPs.