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ALCHEMI Toolkit

  • User Guide
  • Supported Models
  • Examples
  • API
  • Changelog
  • Github
  • User Guide
  • Supported Models
  • Examples
  • API
  • Changelog
  • Github

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Modules

  • Data module (AtomicData, Batch, readers/writers)
    • nvalchemi.data.AtomicData
    • nvalchemi.data.Batch
    • nvalchemi.data.AtomicDataZarrWriter
    • nvalchemi.data.AtomicDataZarrReader
    • nvalchemi.data.Dataset
    • nvalchemi.data.DataLoader
    • nvalchemi.data.Reader
    • nvalchemi.data.datapipes.ZarrArrayConfig
    • nvalchemi.data.datapipes.ZarrWriteConfig
  • Hooks — Core Framework
    • nvalchemi.hooks.Hook
    • nvalchemi.hooks.HookContext
    • nvalchemi.hooks.HookRegistryMixin
    • nvalchemi.hooks.BiasedPotentialHook
    • nvalchemi.hooks.NeighborListHook
    • nvalchemi.hooks.WrapPeriodicHook
  • Dynamics module
    • Architecture Overview
    • Dynamics Hooks — Stages & Usage
    • Convergence Criteria
    • FusedStage — Single-GPU Orchestration
    • DistributedPipeline — Multi-GPU Workflows
    • Buffers & Data Flow
    • Implementing Custom Dynamics
    • API Reference
      • nvalchemi.dynamics.BaseDynamics
      • nvalchemi.dynamics.DemoDynamics
      • nvalchemi.dynamics.FusedStage
      • nvalchemi.dynamics.DistributedPipeline
      • nvalchemi.dynamics.DynamicsStage
      • nvalchemi.dynamics.ConvergenceHook
      • nvalchemi.dynamics.hooks.ConvergedSnapshotHook
      • nvalchemi.dynamics.hooks.EnergyDriftMonitorHook
      • nvalchemi.dynamics.hooks.FreezeAtomsHook
      • nvalchemi.dynamics.hooks.LoggingHook
      • nvalchemi.dynamics.hooks.MaxForceClampHook
      • nvalchemi.dynamics.hooks.NaNDetectorHook
      • nvalchemi.dynamics.hooks.ProfilerHook
      • nvalchemi.dynamics.hooks.SnapshotHook
      • nvalchemi.dynamics.DataSink
      • nvalchemi.dynamics.GPUBuffer
      • nvalchemi.dynamics.HostMemory
      • nvalchemi.dynamics.ZarrData
      • nvalchemi.dynamics.SizeAwareSampler
  • Models module (BaseModelMixin, ModelConfig, wrappers)
    • nvalchemi.models.base.ModelConfig
    • nvalchemi.models.base.BaseModelMixin
    • nvalchemi.models.demo.DemoModel
    • nvalchemi.models.demo.DemoModelWrapper
    • nvalchemi.models.mace.MACEWrapper
    • nvalchemi.models.aimnet2.AIMNet2Wrapper
    • nvalchemi.models.lj.LennardJonesModelWrapper
    • nvalchemi.models.dftd3.DFTD3ModelWrapper
    • nvalchemi.models.pme.PMEModelWrapper
    • nvalchemi.models.ewald.EwaldModelWrapper
    • nvalchemi.models.pipeline.PipelineModelWrapper
    • nvalchemi.models.pipeline.PipelineStep
    • nvalchemi.models.pipeline.PipelineGroup
  • Typing module (type aliases, enums, protocols)
  • API Reference
  • Dynamics module

Dynamics module#

  • Architecture Overview
    • Inheritance hierarchy
    • Quick-start
    • Key concepts
  • Dynamics Hooks — Stages & Usage
    • DynamicsStage
    • Built-in dynamics hooks
    • Usage examples
    • Hooks inside FusedStage
  • Convergence Criteria
    • Quick examples
    • How convergence criteria work
    • Criterion specification
    • Convenience constructors
    • Status migration for FusedStage
    • Attaching to dynamics
  • FusedStage — Single-GPU Orchestration
    • The + operator
    • How it works: status codes and masked updates
    • Convergence-driven stage migration
    • Running a FusedStage
    • Using a CUDA stream
    • torch.compile support
    • Combining with hooks and sinks
    • Explicit construction
    • Summary of syntactic sugars
  • DistributedPipeline — Multi-GPU Workflows
    • The | operator
    • Running a pipeline
    • How it works
    • Communication modes
    • Inflight batching on the first stage
    • Data sinks for the final stage
    • Combining FusedStage and DistributedPipeline
    • Summary of syntactic sugars
    • Full end-to-end example
  • Buffers & Data Flow
    • The three buffer layers
    • Pre-allocated communication buffers
    • The communication protocol
    • Back-pressure
    • Data routing helpers
    • Sample lifecycle
    • Data sinks
  • Implementing Custom Dynamics
    • The developer contract
    • Walkthrough: DemoDynamics (Velocity Verlet)
    • How step() orchestrates everything
    • masked_update for FusedStage compatibility
    • Checklist for a new integrator
  • API Reference
    • Core classes
    • Protocols and enums
    • Convergence
    • Hooks
    • Data sinks
    • Sampling

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