Hyper Run

Hyper molecular dynamics wrapper for the Rush Python client.

Run Submission

rush.hyper.hyper_run_sumo(jobs, config=None, run_spec=RunSpec(target='Bullet'), run_opts=RunOpts())

Submit Hyper molecular dynamics runs for one or more jobs.

Parameters:

• jobs (list[RunInput])

• config (HyperRunConfig | None)

• run_spec (RunSpec)

• run_opts (RunOpts)

Return type:

Run[RunResultRef]

Input Types

class rush.hyper.HyperRunConfig(max_inputs=None, nsteps=None, dt_ps=None, temperature_k=None, ensemble=None, minimize_before_run=None, solvate_before_run=None, use_gpu=None, nthreads=None, timeout_seconds=None)

Config for hyper_run_sumo().

Parameters:

• max_inputs (int | None)

• nsteps (int | None)

• dt_ps (float | None)

• temperature_k (float | None)

• ensemble (Literal['Nve', 'Nvt', 'Npt'] | None)

• minimize_before_run (bool | None)

• solvate_before_run (bool | None)

• use_gpu (bool | None)

• nthreads (int | None)

• timeout_seconds (int | None)

dt_ps: float | None = None

ensemble: Literal['Nve', 'Nvt', 'Npt'] | None = None

max_inputs: int | None = None

minimize_before_run: bool | None = None

nsteps: int | None = None

nthreads: int | None = None

solvate_before_run: bool | None = None

temperature_k: float | None = None

timeout_seconds: int | None = None

use_gpu: bool | None = None

class rush.hyper.RunInput(sim_config, topology, coordinates)

Input item for hyper_run_sumo().

Parameters:

• sim_config (Path | str | RushObject | dict[str, Any])

• topology (Path | str | RushObject | dict[str, Any])

• coordinates (TRC | Path | str | RushObject | dict[str, Any])

coordinates: TRC | Path | str | RushObject | dict[str, Any]

sim_config: Path | str | RushObject | dict[str, Any]

topology: Path | str | RushObject | dict[str, Any]

Result Types

class rush.hyper.RunOutput(trajectory, checkpoint)

Fetched bytes for one successful run output.

Parameters:

• trajectory (bytes)

• checkpoint (bytes | None)

checkpoint: bytes | None

trajectory: bytes

class rush.hyper.RunOutputRef(trajectory, checkpoint)

Reference to one successful run output.

Parameters:

• trajectory (RushObject)

• checkpoint (RushObject | None)

checkpoint: RushObject | None

trajectory: RushObject

class rush.hyper.RunOutputPaths(trajectory, checkpoint)

Workspace paths for one saved run output.

Parameters:

• trajectory (Path)

• checkpoint (Path | None)

checkpoint: Path | None

trajectory: Path

class rush.hyper.RunResultRef(items)

Result reference for hyper_run_sumo().

Parameters:

items (list[RunOutputRef | ItemError])

classmethod from_raw_output(raw)

Parameters:

raw (Any)

Return type:

Self

fetch()

Return type:

list[RunOutput | ItemError]

save()

Return type:

list[RunOutputPaths | ItemError]

items: list[RunOutputRef | ItemError]