API Reference

This is the API reference for NVIDIA ALCHEMI Toolkit. Please refer to the full user guide and examples for further details on how to use this package as API documentation alone may not provide sufficient information.

Modules

• Data module (AtomicData, Batch, readers/writers)
  • Core classes
  • I/O and pipelines
  • Write configuration
• Hooks — Core Framework
  • The Hook protocol
  • HookContext
  • Registration and dispatch
  • Task-category specialization
  • General-purpose hooks
  • API Reference
• 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
• Models module (BaseModelMixin, ModelConfig, wrappers)
  • Core classes
  • Demo utilities
  • Machine-learned potentials
  • Physical / classical models
  • Composition
• Typing module (type aliases, enums, protocols)