Tutorial 9: Hyper Minimize Sumo¶

What you get: An energy-minimized structure from a structure/topology pair.


Time	~2-8 minutes
Skill level	Beginner
Prerequisites	Python 3.12+, `rush-py` installed, `RUSH_TOKEN` and `RUSH_PROJECT` set

Quick Start¶

from pathlib import Path

from rush import RunOpts, TRC, hyper

data_dir = Path("tests/data/hyper")

run = hyper.hyper_minimize_sumo(
    [
        hyper.MinimizeInput(
            structure=data_dir / "methanol_trc.json",
            topology=data_dir / "methanol_topology.json",
        )
    ],
    config=hyper.HyperMinimizeConfig(max_inputs=4, steps=100, gtol=100.0, timeout_seconds=900),
    run_opts=RunOpts(name="Tutorial: Hyper Minimize", tags=["rush-py", "tutorial", "hyper", "minimize"]),
)

item = run.fetch()[0]
if not isinstance(item, TRC):
    raise RuntimeError(f"Unexpected per-item error: {item}")

print("Minimized atoms:", len(item.topology.symbols))

Output Contract¶

hyper_minimize_sumo() returns Run[hyper.TRCBatchResultRef].

run.collect() -> TRCBatchResultRef
result_ref.fetch() -> list[TRC | ItemError]
result_ref.save() -> list[Path | ItemError]

See Also¶