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.

`Hook`	Protocol defining the interface for dynamics hooks.
`HookStageEnum`	Enumeration of stages in the dynamics step where hooks can be executed.

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

`BiasedPotentialHook`	Add an external bias potential to forces and energies after the forward pass.
`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.
`NeighborListHook`	Compute and cache neighbor lists before each model evaluation.
`ProfilerHook`	Per-stage timing hook for dynamics simulations.
`SnapshotHook`	Save a snapshot of the active batch to a `DataSink` at a given frequency.
`WrapPeriodicHook`	Wrap atomic positions back into the simulation cell under PBC.

`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.