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20 changes: 19 additions & 1 deletion README.md
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Expand Up @@ -212,9 +212,26 @@ plugins. Applications can therefore open the backend required by a model
without directly linking every framework.

> [!NOTE]
> Working with an AI coding or scientific agent? DeePMD-kit ships
> Working with an AI coding or scientific agent? Start with
> [Install with an AI agent][agent-install], or browse the
> [official Agent Skills][agent-skills] for model selection, training,
> fine-tuning, Python inference, and LAMMPS workflows.
>
> ```bash
> 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:
>
> ```bash
> 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
> ```

## 📚 Documentation and community

Expand Down Expand Up @@ -251,6 +268,7 @@ that matches the version used and the method-specific papers listed in
DeePMD-kit is licensed under the
[GNU Lesser General Public License v3.0 or later](./LICENSE).

[agent-install]: https://docs.deepmodeling.com/projects/deepmd/en/latest/install/install-with-agent.html
[agent-skills]: https://docs.deepmodeling.com/projects/deepmd/en/latest/agent-skills.html
[ase]: https://docs.deepmodeling.com/projects/deepmd/en/latest/third-party/ase.html
[backends]: https://docs.deepmodeling.com/projects/deepmd/en/latest/backend.html
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40 changes: 31 additions & 9 deletions doc/agent-skills.md
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Expand Up @@ -2,7 +2,7 @@

DeePMD-kit provides official [Agent Skills](https://agentskills.io/what-are-skills) that help AI agents run
DeePMD-kit workflows in a reproducible way. These skills capture
project-specific operating knowledge—such as training inputs, model
project-specific operating knowledge—such as installation, training inputs, model
selection, deployment, LAMMPS integration, and Python inference patterns—so an
agent can turn a high-level request into concrete files, commands, and
validation steps.
Expand All @@ -14,6 +14,11 @@ in the DeePMD-kit repository under `skills/`.

## List of skills

- `deepmd-install`: Select a pip, conda, `dp1s`, offline, Docker, or source
installation path, load the official documentation matching the requested
version, and verify the requested Python, C/C++, or LAMMPS interface. A
compact failure-mode reference covers issues not resolved by the install
pages.
- `deepmd-train`: Choose a DeePMD-kit model family, then train from scratch.
The skill uses progressive disclosure: the top-level workflow handles common
training steps and model selection, while model-specific configuration lives
Expand All @@ -40,6 +45,10 @@ paper:

## Install skills

To have an agent install DeePMD-kit itself, send
[Install with an AI agent](install/install-with-agent.md) and ask it to load
`deepmd-install`.

### If you are a user

The easiest way is to send this page to your agent and ask it to install the
Expand All @@ -51,23 +60,33 @@ If you already have a DeePMD-kit checkout, run this command from the repository
root:

```bash
npx -y skills add ./skills -a openclaw -y
npx -y skills add ./skills --skill '*' -y
```

If you do not have a checkout, the same skills can also be installed directly
from GitHub:

```bash
npx -y skills add https://github.com/deepmodeling/deepmd-kit/tree/master/skills \
-a openclaw -y
--skill '*' -y
```

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

```bash
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 '*' -y
```

The examples above require Node.js/npm so that `npx` is available, and they
install the skills for OpenClaw. Replace `openclaw` with the target agent name
when installing for another agent. The GitHub command lets the skill CLI fetch
the repository for you. For large repositories or slow networks, this can take
longer than installing from an existing local checkout. Refresh or restart the
session afterward so the installed skills are reloaded.
The examples require Node.js/npm so that `npx` is available. The Skills CLI
installs every official skill for the detected agent. To target one product,
add its agent name, for example `--agent cursor` or `--agent claude-code`. The
GitHub command lets the CLI fetch the repository; installing from an existing
checkout avoids that download. Refresh or restart the session afterward so the
installed skills are reloaded.

## Minimal verification

Expand All @@ -80,3 +99,6 @@ without launching an expensive calculation. For example:
water dataset and draft a training input, but do not start training.”
- “Use the `lammps-deepmd` skill to prepare an NVT LAMMPS input file for a
DeePMD-kit model, and explain each command.”
- “Use the `deepmd-install` skill to install the current stable release with
PyTorch and CUDA. Read the matching official documentation before choosing
packages, then verify a tensor operation on the GPU.”
4 changes: 2 additions & 2 deletions doc/index.rst
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Expand Up @@ -276,8 +276,8 @@ New and noteworthy
:link-type: doc
:shadow: sm

Give AI agents reproducible guidance for training, fine-tuning,
inference, and LAMMPS workflows.
Give AI agents reproducible guidance for installation, training,
fine-tuning, inference, and LAMMPS workflows.

Documentation map
=================
Expand Down
2 changes: 2 additions & 0 deletions doc/install/easy-install.md
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Expand Up @@ -2,6 +2,8 @@

There are various easy methods to install DeePMD-kit. Choose one that you prefer. If you want to build by yourself, jump to the next two sections.

An AI agent can perform the same installation. See [Install with an AI agent](install-with-agent.md).

After your easy installation, DeePMD-kit (`dp`) and LAMMPS (`lmp`) will be available to execute. You can try `dp -h` and `lmp -h` to see the help. `mpirun` is also available considering you may want to train models or run LAMMPS in parallel.

> [!NOTE]
Expand Down
1 change: 1 addition & 0 deletions doc/install/index.rst
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Expand Up @@ -5,6 +5,7 @@ Installation
:maxdepth: 1

easy-install
install-with-agent
install-from-source
install-from-c-library
install-lammps
Expand Down
3 changes: 3 additions & 0 deletions doc/install/install-from-source.md
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@@ -1,5 +1,8 @@
# Install from source code

An AI agent can walk through this source build, including the C++ interface
and LAMMPS with Kokkos. See [Install with an AI agent](install-with-agent.md).

Please follow our [GitHub](https://github.com/deepmodeling/deepmd-kit) webpage to download the source code of a specific version or the [development version](https://github.com/deepmodeling/deepmd-kit/tree/master).

Or get the DeePMD-kit source code by `git clone`
Expand Down
4 changes: 4 additions & 0 deletions doc/install/install-lammps.md
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@@ -1,5 +1,9 @@
# Install LAMMPS

An AI agent can build LAMMPS with the DeePMD-kit module and Kokkos. DPA4/SeZM
uses `pair_style deepmd/kk`; DPA4C uses `pair_style dpa4spin/kk`. See
[Install with an AI agent](install-with-agent.md).

There are two ways to install LAMMPS: the built-in mode and the plugin mode. The built-in mode builds LAMMPS along with the DeePMD-kit and DeePMD-kit will be loaded automatically when running LAMMPS. The plugin mode builds LAMMPS and a plugin separately, so one needs to use `plugin load` command to load the DeePMD-kit's LAMMPS plugin library.

## Install LAMMPS's DeePMD-kit module (built-in mode)
Expand Down
62 changes: 62 additions & 0 deletions doc/install/install-with-agent.md
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@@ -0,0 +1,62 @@
# 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](../agent-skills.md). For a
manual install, use [Easy install](easy-install.md) or
[Install from source](install-from-source.md).

## 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.

## 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:

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

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

```bash
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:

```bash
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.
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