docs: define GROMACS model deviation arguments

[njzjz-bot]

Summary

• replace the empty GROMACS model-deviation variant with a strict schema;
• document per-iteration GROMACS fields, required input files, and trajectory-processing settings;
• include the common selection/cleanup controls used after GROMACS exploration;
• add strict validation coverage for all fields consumed by the current maker and runner.

Tests

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

Fixes #771

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

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📥 Commits

Reviewing files that changed from the base of the PR and between d5ce577 and 4e1264e.

📒 Files selected for processing (2)

• dpgen/generator/arginfo.py
• tests/test_check_examples.py

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 49.83%. Comparing base (d5ce577) to head (4e1264e).

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #1959      +/-   ##
==========================================
+ Coverage   49.80%   49.83%   +0.02%     
==========================================
  Files          83       83              
  Lines       14986    14994       +8     
==========================================
+ Hits         7464     7472       +8     
  Misses       7522     7522              

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