fix: use remote-safe Gromacs model path

[njzjz-bot]

Summary

• write the staged relative model path into DP-Gromacs input.json
• avoid leaking a local absolute training path into remotely dispatched tasks
• assert the generated graph path in the Gromacs model-deviation test

The login-shell discussion in the issue is cluster/DPDispatcher configuration, while the nopbc behavior depends on the physical Gromacs setup. This PR fixes the actionable DP-GEN path defect.

Testing

• /tmp/dpgen-test-env/bin/python -m unittest tests.generator.test_gromacs_engine -v
• ruff check dpgen/generator/run.py tests/generator/test_gromacs_engine.py
• ruff format --check dpgen/generator/run.py tests/generator/test_gromacs_engine.py

Fixes #880

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh

[coderabbitai]

Warning

Review limit reached

Next included review available in 31 minutes.

View limit details

Limit details: You’ve used all 2 included reviews currently available.

You've used all free OSS reviews for now. Wait for the free limit to reset to keep reviewing this public repository.

Learn how review limits work.

Review configuration:

⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro Plus

Run ID: 0809b48e-35ed-4963-8e92-4061185a4948

📥 Commits

Reviewing files that changed from the base of the PR and between d5ce577 and 57ff844.

📒 Files selected for processing (2)

• dpgen/generator/run.py
• tests/generator/test_gromacs_engine.py

---

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.

❤️ Share

• X
• Mastodon
• Reddit
• LinkedIn

_{Comment @coderabbitai help to get the list of available commands.}

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 49.80%. Comparing base (d5ce577) to head (57ff844).

Additional details and impacted files

@@           Coverage Diff           @@
##           master    #1962   +/-   ##
=======================================
  Coverage   49.80%   49.80%           
=======================================
  Files          83       83           
  Lines       14986    14986           
=======================================
  Hits         7464     7464           
  Misses       7522     7522           

☔ View full report in Codecov by Harness.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:

• ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.