Fix NVT TI generation without pressure

[njzjz-bot]

Summary:

• stop passing an unset pressure into NVT temperature-path input generation
• add a regression test for NVT input without a pressure key

Tests:

• PYTHONPATH=.. python -m unittest test_ti_make_task.TestEquiMakeTask.test_nvt_path_t_does_not_require_pressure -v
• python -m ruff check --select I,F --ignore F841 dpti/ti.py tests/test_ti_make_task.py

Fixes #124

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

Summary by CodeRabbit

• Bug Fixes

  • Fixed NVT task generation so it no longer requires pressure-related settings intended for NPT simulations.
  • Improved reliability when creating NVT simulation tasks.

• Tests

  • Added regression coverage to verify NVT tasks are generated without pressure configuration.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 0.00%. Comparing base (78091bd) to head (e7e88c1).

Additional details and impacted files

@@          Coverage Diff          @@
##           devel    #153   +/-   ##
=====================================
  Coverage   0.00%   0.00%           
=====================================
  Files         25      25           
  Lines       6665    6665           
=====================================
  Misses      6665    6665           

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[coderabbitai]

No actionable comments were generated in the recent review. 🎉

ℹ️ Recent review info

⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro Plus

Run ID: 1746070c-b328-4c25-903d-483f8922846b

📥 Commits

Reviewing files that changed from the base of the PR and between 78091bd and e7e88c1.

📒 Files selected for processing (2)

• dpti/ti.py
• tests/test_ti_make_task.py

💤 Files with no reviewable changes (1)

• dpti/ti.py

Included review availability: Your plan provides up to 1 included review per hour; 0 remain after this review.

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📝 Walkthrough

Walkthrough

The NVT temperature-path task generation no longer passes an unset pressure variable to _gen_lammps_input. A regression test verifies generation without NPT-only pressure and pressure-coupling settings.

Changes

NVT task generation

Layer / File(s)	Summary
Remove NVT pressure argument dpti/ti.py, tests/test_ti_make_task.py	The NVT _gen_lammps_input call no longer passes pres. The regression test verifies that NVT generation succeeds without pressure settings and omits the pres keyword argument.

Estimated code review effort: 1 (Trivial) | ~5 minutes

Merge Risk: ⚪ Minimal · up to e7e88

This localized fix adds regression coverage for NVT input generation without pressure, and no actionable merge-blocking risk remains beyond normal checks and review.

🚥 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 clearly and concisely describes the NVT thermodynamic integration fix.
Linked Issues check	✅ Passed	The change fixes the unset pressure reference for NVT temperature-path generation and adds a matching regression test for issue [#124].
Out of Scope Changes check	✅ Passed	All changes directly support issue [#124] by fixing NVT generation and testing the no-pressure configuration.
Docstring Coverage	✅ Passed	Docstring check was indeterminate for this PR — some files could not be analyzed in time. Not blocking.

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