API Reference#

Core classes#

`BaseDynamics`	Base class for all dynamics simulations.
`DemoDynamics`	Velocity Verlet integrator for molecular dynamics simulations.
`FusedStage`	Composite dynamics engine fusing multiple sub-stages on a single GPU.
`DistributedPipeline`	Orchestrates multi-rank pipeline execution.

Enumeration of stages in the dynamics step where hooks can fire.

Hook that evaluates composable convergence criteria and optionally migrates converged samples between pipeline stages.

Dynamics-specific hooks are documented in Dynamics Hooks — Stages & Usage. General-purpose hooks (NeighborListHook, BiasedPotentialHook, WrapPeriodicHook), the shared profiling hooks (StageTimingHook, TorchProfilerHook), and the core hook protocol are documented in Hooks — Core Framework.

`DataSink`	Abstract base class for local storage of Batch data.
`GPUBuffer`	GPU-resident buffer for storing batched atomic data.
`HostMemory`	CPU-resident buffer for storing batched atomic data.
`ZarrData`	Zarr-backed storage for batched atomic data.

Size-aware sampler for inflight batching.