Skip completed LAMMPS tasks in hti/ti run

[Yi-FanLi]

Summary

• skip tasks that already have a completed log.lammps in hti.run_task
• skip tasks that already have a completed log.lammps in ti.run_task
• print a short message when nothing remains to submit

Completion criterion

A task is treated as complete when log.lammps exists and:

• the first non-empty line starts with LAMMPS
• the last non-empty line starts with Total wall time

This avoids resubmitting tasks that have already finished successfully.

Summary by CodeRabbit

• New Features
  • Runner now automatically detects and excludes completed LAMMPS simulation tasks from processing
  • Determines completion by inspecting each task's log for expected start and end markers
  • If all discovered tasks are already complete, displays a notice and exits early without submitting work

[coderabbitai]

Caution

Review failed

The pull request is closed.

ℹ️ Recent review info

⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro

Run ID: 98fc729a-af97-488d-b331-9f96efeeda6f

📥 Commits

Reviewing files that changed from the base of the PR and between 9581c16 and 08b79f2.

📒 Files selected for processing (2)

• dpti/hti.py
• dpti/ti.py

---

📝 Walkthrough

Walkthrough

Both dpti/hti.py and dpti/ti.py now include a helper that detects completed LAMMPS tasks by inspecting log.lammps. Each module's run_task() filters out completed task directories and returns early with a message when no tasks remain to submit.

Changes

Cohort / File(s)

Summary

LAMMPS Task Completion Detection dpti/hti.py, dpti/ti.py

Added _is_completed_lammps_task(task_work_path) which reads log.lammps and returns true only if the file exists, has non-empty lines, the first non-empty line starts with LAMMPS, and the last non-empty line starts with Total wall time. Updated run_task() in both modules to skip directories identified as completed and to print # all tasks already completed; nothing to submit and return early when no tasks remain.

Estimated code review effort

🎯 3 (Moderate) | ⏱️ ~20 minutes

🚥 Pre-merge checks | ✅ 2 | ❌ 1

❌ Failed checks (1 warning)

Check name	Status	Explanation	Resolution
Docstring Coverage	⚠️ Warning	Docstring coverage is 0.00% which is insufficient. The required threshold is 80.00%.	Write docstrings for the functions missing them to satisfy the coverage threshold.

✅ Passed checks (2 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title accurately summarizes the main change: adding logic to skip already-completed LAMMPS tasks in both hti and ti run functions.

_{✏️ Tip: You can configure your own custom pre-merge checks in the settings.}

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests

---

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 and usage tips.}