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GPUMDkit Agent Skill

GPUMDkit Agent Skill provides instructions for AI agents working with GPUMDkit tools, GPUMD simulations, and NEP training and analysis. Once it is installed, describe what you need: the agent can consult the guidance, choose suitable commands, and help carry out the task.

Before using it, make sure GPUMDkit is installed and gpumdkit.sh runs in the environment where the agent works. The agent must also be allowed to run shell commands there. Choose the English or Chinese skill according to your language; both provide the current GPUMDkit guidance.

You can copy this prompt to your agent:

Run `gpumdkit.sh -skill`. Follow the guidance it prints to install the relevant
GPUMDkit skills in this client's user-level global skills directory, then confirm
that the skills are available.

gpumdkit.sh -skill displays the skill locations and installation instructions; the agent performs the installation.

After installation, describe your task directly in natural language. For example:

  • “Convert this VASP structure to extxyz and check the result.”
  • “Inspect my GPUMD outputs and plot the diffusion results.”

If scientific parameters are unclear, the agent should ask before choosing them; long-running or expensive calculations require your confirmation first.