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.

Protocols and enums

DynamicsStage

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

Convergence

ConvergenceHook

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

Hooks

ConvergedSnapshotHook	Write only newly converged samples to a DataSink.
EnergyDriftMonitorHook	Track energy drift and warn or stop if it exceeds a threshold.
FreezeAtomsHook	Freeze selected atoms during molecular dynamics simulation.
LoggingHook	Log per-sample scalar observables from the simulation.
MaxForceClampHook	Clamp per-atom force vectors to a maximum magnitude.
NaNDetectorHook	Detect NaN or Inf values in model outputs and raise immediately.
ProfilerHook	Per-stage timing hook for dynamics workflows.
SnapshotHook	Save a snapshot of the active batch to a DataSink at a given frequency.

General-purpose hooks (NeighborListHook, BiasedPotentialHook, WrapPeriodicHook) and the core hook protocol are documented in Hooks — Core Framework.

Data sinks

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.

Sampling

SizeAwareSampler

Size-aware sampler for inflight batching.