nvalchemi-dynamics-hooks

Official

Hook into simulations to observe and adapt steps.

AuthorNVIDIA
Version1.0.0
Installs0

System Documentation

What problem does it solve?

Hooks provide a safe, extensible way to observe and influence simulation steps in NVIDIA's nvalchemi toolkit, enabling reproducible instrumentation and dynamic behavior without altering core engines.

Core Features & Use Cases

  • Built-in hook protocol and stage-aware execution for dynamics and pipelines.
  • Prebuilt hooks including LoggingHook, NaNDetectorHook, EnergyDriftMonitorHook, ProfilerHook, SnapshotHook.
  • Simple registration and sequencing guidance for reliable instrumentation.
  • Use cases: monitor energy drift in long-running simulations, log metrics, enforce safety constraints, and snapshot batches for debugging; extend with custom hooks.

Quick Start

Create a custom hook class and attach it to a Dynamics workflow to start observing and shaping each simulation step.

Dependency Matrix

Required Modules

None required

Components

Standard package

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Name: nvalchemi-dynamics-hooks
Download link: https://github.com/NVIDIA/nvalchemi-toolkit/archive/main.zip#nvalchemi-dynamics-hooks

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