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nvalchemi-dynamics-api

Official

Orchestrate scalable dynamics simulations.

Software Engineering#orchestration#gpu#multi-stage#dynamics#distributed-pipeline#inflight-batching
AuthorNVIDIA
Version1.0.0
Installs0

System Documentation

What problem does it solve?

This skill enables researchers and engineers to configure and run GPU-accelerated dynamics workflows with NVIDIA's ALCHEMI Toolkit. It covers multi-stage pipelines, inflight batching, and data sinks to simplify large-scale molecular dynamics tasks.

Core Features & Use Cases

  • Discover and configure dynamics classes (BaseDynamics, DemoDynamics).
  • Build multi-stage pipelines with FusedStage and DistributedPipeline.
  • Employ inflight batching via SizeAwareSampler to maximize GPU utilization.
  • Manage data sinks (GPUBuffer, HostMemory, ZarrData) and hooks for monitoring and convergence.
  • Scale simulations from single-GPU to multi-rank deployments and data flows.

Quick Start

Install and import the dynamics API, instantiate a simple DemoDynamics, and run it on a small batch to verify the setup.

Dependency Matrix

Required Modules

None required

Components

Standard package

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: nvalchemi-dynamics-api
Download link: https://github.com/NVIDIA/nvalchemi-toolkit/archive/main.zip#nvalchemi-dynamics-api

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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