docs(agent-skills): add DeePMD-kit skill guide

doc/agent-skills.md

@@ -0,0 +1,82 @@
+# Agent Skills
+
+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
+deployment, LAMMPS integration, and Python inference patterns—so an agent can
+turn a high-level request into concrete files, commands, and validation steps.
+
+The DeePMD-kit skills were initially developed in the
+[Computational Chemistry Agent Skills](https://github.com/jinzhezenggroup/computational-chemistry-agent-skills)
+project as part of the work described below. They are now maintained directly
+in the DeePMD-kit repository under `skills/`.
+
+## List of skills
+
+- `deepmd-train-dpa3`: Train DeePMD-kit models with the DPA3 descriptor and the
+  PyTorch backend, including input generation, neighbor-selection choices,
+  training, freezing, and testing.
+- `deepmd-finetune-dpa3`: Fine-tune DPA3 models from self-trained checkpoints,
+  multi-task pretrained models, or built-in models downloaded by `dp pretrained download`.
+- `deepmd-train-se-e2-a`: Train classical Deep Potential models with the
+  `se_e2_a` descriptor, including preparation of training JSON files and
+  post-training validation.
+- `deepmd-python-inference`: Run Python and CLI inference with trained or
+  frozen DeePMD-kit models, including energy, force, virial, descriptor, and
+  model-deviation workflows.
+- `lammps-deepmd`: Prepare, explain, and run LAMMPS simulations with DeePMD-kit
+  potentials, including common NVE, NVT, and NPT setups.
+
+## Related reference
+
+The DeePMD-kit skills were originally developed as part of the following
+paper:
+
+- Mingwei Ding, Chen Huang, Yibo Hu, Yifan Li, Zitian Lu, Xingtai Yu, Duo
+  Zhang, Wenxi Zhai, Tong Zhu, Qiangqiang Gu, and Jinzhe Zeng. [Automating
+  Computational Chemistry Workflows via OpenClaw and Domain-Specific
+  Skills](https://doi.org/10.1021/acs.jctc.6c00622). *Journal
+  of Chemical Theory and Computation*, 2026.
+
+## Install skills
+
+### If you are a user
+
+The easiest way is to send this page to your agent and ask it to install the
+skills for you. Users usually do not need to perform manual installation.
+
+### If you are an agent
+
+If you already have a DeePMD-kit checkout, run this command from the repository
+root:
+
+```bash
+npx -y skills add ./skills -a openclaw -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
+```
+
+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.
+
+## Minimal verification
+
+Ask the agent to perform a small task that exercises the installed skill
+without launching an expensive calculation. For example:
+
+- “Use the `deepmd-python-inference` skill to write a minimal Python snippet
+  for loading a frozen DeePMD-kit model and evaluating one frame.”
+- “Use the `deepmd-train-dpa3` skill to draft a small DPA3 training input for a
+  water dataset, 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.”

doc/index.rst

@@ -45,6 +45,7 @@ DeePMD-kit is a package written in Python/C++, designed to minimize the effort r
    inference/index
    cli
    third-party/index
+   agent-skills
    nvnmd/index
    env
    troubleshooting/index