Install with an AI agent

2.2. Install with an AI agent#

DeePMD-kit ships an official Agent Skill, deepmd-install, that walks an AI agent through installing the package. The skill covers easy methods (conda, pip, Docker, offline installers, dp1s) and source builds of the Python package, the C++ interface, and LAMMPS.

The skill inspects the target machine, asks only for decisions required by the selected installation path, reads the official documentation matching the requested version, and verifies the requested interface. Version-specific package and build commands remain in the installation documentation instead of being duplicated in the skill.

The full skill catalog is in Agent Skills. For a manual install, use Easy install or Install from source.

2.2.1. If you are a user#

Send this page to your agent and ask it to install the official deepmd-install skill, then install DeePMD-kit. You do not need to run the commands below yourself.

2.2.2. If you are an agent#

Install deepmd-install first, then load it and install DeePMD-kit with the required backend, accelerator, and optional native interfaces.

If this machine already has a DeePMD-kit checkout, run from the repository root:

npx -y skills add ./skills --skill deepmd-install -y

If there is no checkout, install the same skill from GitHub:

npx -y skills add https://github.com/deepmodeling/deepmd-kit/tree/master/skills \
    --skill deepmd-install -y

If direct GitHub access fails, clone the official Gitee mirror and install from the local checkout:

git clone --depth 1 \
    https://gitee.com/deepmodeling/deepmd-kit.git \
    deepmd-kit-skill-source
npx -y skills add ./deepmd-kit-skill-source/skills \
    --skill deepmd-install -y

The examples require Node.js/npm so that npx is available. The Skills CLI uses the detected agent. To target one product, add --agent cursor, --agent claude-code, or another supported agent name. Refresh or restart the session afterward so the skill is reloaded.

Then use the deepmd-install skill. The agent selects one installation method, loads the version-matched official documentation, executes its commands in the chosen environment, and verifies the requested Python, C/C++, or LAMMPS interface.