remaining_steps¶

snap_simulate.hoomd.remaining_steps(sim, total_steps, continue_path=None)[source]¶

Return how many of this stage’s steps are left to run.

A stage that was interrupted and submitted again picks up the steps it has yet to run; one that already finished its length returns zero rather than running again.

sim: the simulation, already restored to where the stage left off. total_steps: the stage’s full length, from run_details. continue_path: the trajectory resumed from, if any.

This function calculates how many timesteps remain to be executed in a stage run that has resumed from an earlier interrupted run or checkpoint.

Overview¶

When a stage resumes—either via automatic trajectory continuation or an explicit continue_file—the current simulation timestep reflects the total cumulative timesteps already covered. remaining_steps() reads the recorded start timestep of the stage (stored in stage_start_timestep.txt or read from the initial frame of the resumed trajectory) and calculates:

\[\text{remaining} = \max(0, \text{total\_steps} - (\text{sim.timestep} - \text{start\_timestep}))\]

If the stage has already completed its target length, it returns 0, preventing completed steps from being rerun.

Arguments Description¶

sim (hoomd.Simulation): The HOOMD-blue simulation object, already restored to where the stage left off.
total_steps (int): The full stage duration (in timesteps).
continue_path (str, optional): The trajectory file resumed from, if any. Defaults to None.

Returns¶

int: The number of timesteps left to run (at least 0).

Usage Example¶

from snap_simulate.hoomd import build_simulation, remaining_steps
from snap_workflow import SPointManager

with SPointManager() as sm:
    params = sm.load_params()
    sim, hoomd_objs = build_simulation(params)

    target_steps = 500000
    steps_left = remaining_steps(sim, total_steps=target_steps)

    if steps_left > 0:
        print(f"Running remaining {steps_left} steps (out of {target_steps})...")
        sim.run(steps_left)
    else:
        print("Stage has already reached its target duration; exiting cleanly.")