docs(skills): add dpdata driver skill#953
Conversation
dosubot
bot
added
size:L
Merging this PR will not alter performance
|
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #953 +/- ##
==========================================
+ Coverage 86.37% 86.65% +0.28%
==========================================
Files 86 86
Lines 8086 8019 -67
==========================================
- Hits 6984 6949 -35
+ Misses 1102 1070 -32 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
|
Caution Review failedPull request was closed or merged during review 📝 WalkthroughWalkthroughAdded two ignore rules to Changes
Estimated code review effort🎯 2 (Simple) | ⏱️ ~10 minutes Suggested labels
Suggested reviewers
🚥 Pre-merge checks | ✅ 3✅ Passed checks (3 passed)
✏️ Tip: You can configure your own custom pre-merge checks in the settings. ✨ Finishing Touches🧪 Generate unit tests (beta)
Thanks for using CodeRabbit! It's free for OSS, and your support helps us grow. If you like it, consider giving us a shout-out. Comment |
![coderabbitai[bot]](https://avatars.githubusercontent.com/in/347564?s=60&v=4){kind=small}
There was a problem hiding this comment.
Actionable comments posted: 1
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Inline comments:
In `@skills/dpdata-driver/SKILL.md`:
- Around line 86-93: The example uses ASE's EMT calculator (calculator=EMT())
for an H2 demo which is unreliable; replace EMT with a general-purpose
calculator such as ASE's LennardJones to produce stable, documented results.
Update the snippet that constructs the System and calls
sys.predict(driver="ase", calculator=EMT()) so it instead passes
calculator=LennardJones() (or another suitable cross-species calculator) and
ensure any necessary imports (e.g., from ase.calculators.lennardjones import
LennardJones) are added and referenced where EMT and calculator=EMT() currently
appear.
🪄 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: Organization UI
Review profile: CHILL
Plan: Pro
Run ID: 1c67b4fd-be54-4d43-897f-dbedfa214c54
📒 Files selected for processing (2)
.gitignoreskills/dpdata-driver/SKILL.md
There was a problem hiding this comment.
Pull request overview
Adds a new agent skill document for using dpdata “driver plugins” via the Python API (e.g., System.predict()), plus ignores common local uv/venv artifacts.
Changes:
- Add
skills/dpdata-driver/SKILL.mddocumenting driver keys,System.predict(), and usage examples (ASE + hybrid). - Update
.gitignoreto ignoreuv.lockand.venv/.
Reviewed changes
Copilot reviewed 1 out of 2 changed files in this pull request and generated 3 comments.
| File | Description |
|---|---|
| skills/dpdata-driver/SKILL.md | New skill documentation for dpdata driver plugins and example workflows. |
| .gitignore | Ignore local uv.lock and .venv/ development artifacts. |
💡 Add Copilot custom instructions for smarter, more guided reviews. Learn how to get started.
You can also share your feedback on Copilot code review. Take the survey.
|
please check the suggestions raised by the AI reviewers. |
Load built-in plugins before listing driver keys, align the uv example with the project's Python support floor, and use a safer/runnable ASE example with Lennard-Jones and pathlib-based file writes. Authored by OpenClaw (model: gpt-5.4)
There was a problem hiding this comment.
🧹 Nitpick comments (1)
skills/dpdata-driver/SKILL.md (1)
39-47: Prefer “examples of keys” wording over a fixed list.This list can drift across versions/extras and become misleading. Consider reframing as “commonly seen keys” (or removing the explicit list) and lean on the runtime snippet as the source of truth.
🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@skills/dpdata-driver/SKILL.md` around lines 39 - 47, Replace the hard-coded list under the "In the current repo state, keys include:" section with a more flexible phrasing; change the explicit bullet list (ase, dp / deepmd / deepmd-kit, gaussian, sqm, hybrid) to wording like "examples of commonly seen keys" or remove the list and point readers to the runtime snippet as the source of truth (update the sentence beginning "In the current repo state, keys include:" accordingly) so the documentation does not become misleading as dpdata versions/extras change.
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Nitpick comments:
In `@skills/dpdata-driver/SKILL.md`:
- Around line 39-47: Replace the hard-coded list under the "In the current repo
state, keys include:" section with a more flexible phrasing; change the explicit
bullet list (ase, dp / deepmd / deepmd-kit, gaussian, sqm, hybrid) to wording
like "examples of commonly seen keys" or remove the list and point readers to
the runtime snippet as the source of truth (update the sentence beginning "In
the current repo state, keys include:" accordingly) so the documentation does
not become misleading as dpdata versions/extras change.
ℹ️ Review info
⚙️ Run configuration
Configuration used: Organization UI
Review profile: CHILL
Plan: Pro
Run ID: 62f9dacd-c35f-47ed-87d1-d2094a9558d6
📒 Files selected for processing (1)
skills/dpdata-driver/SKILL.md
Added license, compatibility, and metadata information. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
This PR adds an Agent Skill under
skills/documenting dpdata Python Driver plugins andSystem.predict()usage.Includes a runnable ASE example (with uv inline script metadata for dependencies) and notes on supported driver keys.
Authored by OpenClaw (model: gpt-5.2)
Summary by CodeRabbit
Documentation
Chores