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docs(agent-skills): add DeePMD-kit skill guide#5497

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docs(agent-skills): add DeePMD-kit skill guide#5497
njzjz-bot wants to merge 6 commits into
deepmodeling:masterfrom
njzjz-bot:docs-agent-skills

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@njzjz-bot njzjz-bot commented Jun 5, 2026

Problem

  • DeePMD-kit documentation did not yet describe available Agent Skills for agent-assisted DeePMD-kit workflows.
  • Users and agents need a stable pointer to the current computational-chemistry skill repository and citation.

Change

  • Add a new doc/agent-skills.md page modeled after the DPDispatcher Agent Skills page.
  • Summarize DeePMD-kit-focused skills and related companion skills from jinzhezenggroup/computational-chemistry-agent-skills.
  • Add installation and lightweight verification guidance, and include the related arXiv reference.

Notes

  • Checked the current skills list from jinzhezenggroup/computational-chemistry-agent-skills at local HEAD 81543b8 after fetching.
  • markdownlint-cli2 doc/agent-skills.md passes.
  • A full Sphinx build was attempted, but uv failed while downloading build requirements (numpy==2.4.6) due to a connection reset before the docs build could start.

Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)

Summary by CodeRabbit

  • Documentation
    • Added comprehensive Agent Skills documentation describing available skills for training, fine‑tuning, Python inference, and LAMMPS workflows, plus a reference to related automation research.
    • Included step-by-step guidance for installing skills into agents and an alternative install method, with instructions to refresh/restart to load changes.
    • Added lightweight verification prompts so users can validate installations without running expensive computations and updated site navigation to surface the new Agent Skills section under Advanced.

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I accidentally created the initial head branch from an incomplete tree, which made the PR temporarily show mass deletions. I have force-corrected the PR head to a clean commit based on current upstream master.

Current diff is now limited to:

  • doc/agent-skills.md
  • doc/index.rst

Verified with gh pr view: 2 changed files, 113 additions, 0 deletions.

Sorry for the noise.

Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)

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coderabbitai Bot commented Jun 5, 2026

Review Change Stack

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📝 Walkthrough

Walkthrough

Adds doc/agent-skills.md describing DeePMD-kit Agent Skills (overview, list of five skills, related reference, install instructions for users and agents, and minimal verification prompts) and registers it in the Sphinx "Advanced" toctree via doc/index.rst.

Changes

Agent Skills Documentation

Layer / File(s) Summary
Agent Skills documentation content
doc/agent-skills.md
Introduces DeePMD-kit Agent Skills: overview and purpose, enumerates included skills (deepmd-train-dpa3, deepmd-finetune-dpa3, deepmd-train-se-e2-a, deepmd-python-inference, lammps-deepmd), adds a related reference citation, provides install instructions for users and agents (agent install: npx -y skills add ./skills -a <your-agent-name> -y from the repo root and a GitHub-based alternative), and includes minimal verification prompts that avoid expensive computations.
Sphinx toctree registration
doc/index.rst
Adds agent-skills entry to the "Advanced" documentation toctree to surface the new page.

Estimated code review effort

🎯 1 (Trivial) | ⏱️ ~3 minutes

Possibly related PRs

Suggested labels

new feature

Suggested reviewers

  • njzjz
  • iProzd
🚥 Pre-merge checks | ✅ 5
✅ Passed checks (5 passed)
Check name Status Explanation
Description Check ✅ Passed Check skipped - CodeRabbit’s high-level summary is enabled.
Title check ✅ Passed The title 'docs(agent-skills): add DeePMD-kit skill guide' directly and clearly summarizes the main change: adding documentation for DeePMD-kit Agent Skills.
Docstring Coverage ✅ Passed No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.
Linked Issues check ✅ Passed Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check ✅ Passed Check skipped because no linked issues were found for this pull request.

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@njzjz-bot njzjz-bot force-pushed the docs-agent-skills branch from 88c0ebd to 7b92f72 Compare June 5, 2026 11:55
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🧹 Nitpick comments (2)
doc/agent-skills.md (2)

23-23: ⚡ Quick win

Standardize “pretrained” terminology in the same sentence.

Line 23 mixes “pre-trained” and “pretrained” style in nearby phrasing; use one form consistently to reduce wording drift in docs.

🤖 Prompt for AI Agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

In `@doc/agent-skills.md` at line 23, The sentence in doc/agent-skills.md mixes
“pre-trained” and “pretrained”; standardize to a single spelling (e.g., change
“pre-trained” to “pretrained” or vice versa) so the phrase "multi-task
pre-trained models, or built-in models downloaded by `dp pretrained download`"
uses the same form for both occurrences of the term in that sentence.

62-62: ⚡ Quick win

Align dialect choice for “afterward(s)” with the docs style.

Line 62 uses “afterwards”; if this repo standard is American English, switch to “afterward” for consistency.

🤖 Prompt for AI Agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

In `@doc/agent-skills.md` at line 62, Replace the British/variant "afterwards" in
the sentence "Refresh or restart the session afterwards so the installed skills
are reloaded." with the American English "afterward" to match the repo's style;
update that sentence to read "Refresh or restart the session afterward so the
installed skills are reloaded." and confirm any other occurrences of
"afterwards" in doc/agent-skills.md are also changed to "afterward".
🤖 Prompt for all review comments with AI agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

Nitpick comments:
In `@doc/agent-skills.md`:
- Line 23: The sentence in doc/agent-skills.md mixes “pre-trained” and
“pretrained”; standardize to a single spelling (e.g., change “pre-trained” to
“pretrained” or vice versa) so the phrase "multi-task pre-trained models, or
built-in models downloaded by `dp pretrained download`" uses the same form for
both occurrences of the term in that sentence.
- Line 62: Replace the British/variant "afterwards" in the sentence "Refresh or
restart the session afterwards so the installed skills are reloaded." with the
American English "afterward" to match the repo's style; update that sentence to
read "Refresh or restart the session afterward so the installed skills are
reloaded." and confirm any other occurrences of "afterwards" in
doc/agent-skills.md are also changed to "afterward".

ℹ️ Review info
⚙️ Run configuration

Configuration used: Repository UI

Review profile: CHILL

Plan: Pro

Run ID: b81746c2-045e-4018-b0d1-d6240174bd9f

📥 Commits

Reviewing files that changed from the base of the PR and between 88c0ebd and 00a5aab.

📒 Files selected for processing (2)
  • doc/agent-skills.md
  • doc/index.rst
✅ Files skipped from review due to trivial changes (1)
  • doc/index.rst

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Actionable comments posted: 1

🤖 Prompt for all review comments with AI agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

Inline comments:
In `@doc/agent-skills.md`:
- Around line 21-23: Summary: Inconsistent use of “pretrained” vs “pre-trained”
in prose. Fix: standardize prose to a single variant (choose either "pretrained"
or "pre-trained") across the sentence that references the CLI literal `dp
pretrained download` and the skill names `deepmd-finetune-dpa3` /
`deepmd-train-se-e2-a`, but do not change the command literal itself; update the
wording on the line describing `deepmd-finetune-dpa3` so it matches the chosen
prose form used elsewhere in doc/agent-skills.md.
🪄 Autofix (Beta)

Fix all unresolved CodeRabbit comments on this PR:

  • Push a commit to this branch (recommended)
  • Create a new PR with the fixes

ℹ️ Review info
⚙️ Run configuration

Configuration used: Repository UI

Review profile: CHILL

Plan: Pro

Run ID: c1dd5dea-6e61-44b5-a20e-ad7043072f71

📥 Commits

Reviewing files that changed from the base of the PR and between 0857316 and 3995222.

📒 Files selected for processing (2)
  • doc/agent-skills.md
  • doc/index.rst
🚧 Files skipped from review as they are similar to previous changes (1)
  • doc/index.rst

Comment thread doc/agent-skills.md
Use concrete OpenClaw install examples instead of shell-hostile angle-bracket placeholders, and explain how to change the target agent.

Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)
@njzjz-bot njzjz-bot force-pushed the docs-agent-skills branch from 3995222 to c35e1a5 Compare June 5, 2026 12:35
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Actionable comments posted: 1

🧹 Nitpick comments (1)
doc/agent-skills.md (1)

63-64: ⚡ Quick win

Pin the GitHub install source to a tag or commit for reproducibility.

Using .../tree/master/skills makes installs drift as master changes. For stable docs behavior, prefer a release tag or commit SHA in the example command.

Suggested doc edit
-npx -y skills add https://github.com/deepmodeling/deepmd-kit/tree/master/skills \
+npx -y skills add https://github.com/deepmodeling/deepmd-kit/tree/<tag-or-commit>/skills \
     -a openclaw -y
🤖 Prompt for AI Agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

In `@doc/agent-skills.md` around lines 63 - 64, The example install command
currently points at the floating branch "tree/master/skills" (npx -y skills add
https://github.com/deepmodeling/deepmd-kit/tree/master/skills -a openclaw -y);
update that URL to pin to a specific release tag or commit SHA (e.g. replace
/tree/master/skills with /tree/<release-tag>/skills or
/commit/<commit-sha>/skills) so the example is reproducible and won’t drift as
master changes.
🤖 Prompt for all review comments with AI agents
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

Inline comments:
In `@doc/agent-skills.md`:
- Line 71: In the sentence containing "Refresh or restart the session afterwards
so the installed skills", replace the US-English variant by changing
"afterwards" to "afterward" so the line reads "Refresh or restart the session
afterward so the installed skills"; update that exact phrase in agent-skills.md
to maintain consistency across the docs.

---

Nitpick comments:
In `@doc/agent-skills.md`:
- Around line 63-64: The example install command currently points at the
floating branch "tree/master/skills" (npx -y skills add
https://github.com/deepmodeling/deepmd-kit/tree/master/skills -a openclaw -y);
update that URL to pin to a specific release tag or commit SHA (e.g. replace
/tree/master/skills with /tree/<release-tag>/skills or
/commit/<commit-sha>/skills) so the example is reproducible and won’t drift as
master changes.
🪄 Autofix (Beta)

Fix all unresolved CodeRabbit comments on this PR:

  • Push a commit to this branch (recommended)
  • Create a new PR with the fixes

ℹ️ Review info
⚙️ Run configuration

Configuration used: Repository UI

Review profile: CHILL

Plan: Pro

Run ID: 1e71c387-16e7-489f-92a4-c38c56b8d707

📥 Commits

Reviewing files that changed from the base of the PR and between 3995222 and 74516ee.

📒 Files selected for processing (2)
  • doc/agent-skills.md
  • doc/index.rst
✅ Files skipped from review due to trivial changes (1)
  • doc/index.rst

Comment thread doc/agent-skills.md Outdated
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Pull request overview

Adds a dedicated documentation page describing DeePMD-kit’s Agent Skills (including installation and lightweight verification guidance) and exposes it in the Sphinx navigation under the “Advanced” section.

Changes:

  • Add new doc/agent-skills.md page describing available DeePMD-kit skills and a related arXiv reference.
  • Document skill installation commands (local checkout vs GitHub URL) and minimal verification prompts.
  • Link the new page from doc/index.rst so it appears in the rendered docs.

Reviewed changes

Copilot reviewed 2 out of 2 changed files in this pull request and generated 3 comments.

File Description
doc/index.rst Adds the new Agent Skills page to the “Advanced” toctree.
doc/agent-skills.md New documentation page describing skills, installation, and verification guidance.

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Comment thread doc/agent-skills.md Outdated
Comment thread doc/agent-skills.md
Comment thread doc/agent-skills.md
njzjz-bot and others added 4 commits June 5, 2026 13:00
Apply review feedback by keeping Markdown link text together, documenting the Node.js/npm prerequisite, normalizing terminology and US-English wording, and pinning the GitHub install example to a commit for reproducibility.

Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)
Keep the remote installation example tracking the maintained master branch instead of pinning it to a commit, so users install the latest skills maintained in the main repository.

Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)
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Addressed the active review threads:

  • normalized pretrained wording;
  • changed afterwards to afterward;
  • kept Markdown link labels on one line;
  • documented the Node.js/npm prerequisite for npx.

I did not keep the CodeRabbit suggestion to pin the GitHub install URL to a commit. This page documents skills maintained directly in the main DeePMD-kit repository, so the remote install example should track master and install the latest maintained skills. Pinning to an unreleased commit would make the documentation stale.

Authored by OpenClaw (version: 2026.5.28, model: custom-chat-jinzhezeng-group/gpt-5.5)

@njzjz njzjz requested review from iProzd and wanghan-iapcm June 5, 2026 13:21
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codecov Bot commented Jun 5, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 81.38%. Comparing base (dd428db) to head (61789c9).

Additional details and impacted files
@@           Coverage Diff           @@
##           master    #5497   +/-   ##
=======================================
  Coverage   81.37%   81.38%           
=======================================
  Files         868      868           
  Lines       96598    96599    +1     
  Branches     4242     4242           
=======================================
+ Hits        78611    78614    +3     
+ Misses      16684    16681    -3     
- Partials     1303     1304    +1     

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