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Integrate OpenMM minimization tool into DeepCritical #223

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Integrate OpenMM minimization tool into DeepCritical #223

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@EmployeeNo427 EmployeeNo427 commented Nov 24, 2025 •
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Summary

  • add an OpenMM-based minimization and short dynamics tool with registry integration
  • cover the new OpenMM tool with a lightweight water PDB test
  • include the OpenMM runtime dependency and refresh the lockfile

Testing

  • pytest tests/ -m "not optional and not containerized"
  • ruff format --check DeepResearch/ tests/
  • uvx ty check

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codecov bot commented Nov 24, 2025 •
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Codecov Report

❌ Patch coverage is 97.50000% with 2 lines in your changes missing coverage. Please review.
✅ All tests successful. No failed tests found.

Files with missing lines Patch % Lines
DeepResearch/src/tools/openmm_tools.py 97.50% 2 Missing ⚠️

📢 Thoughts on this report? Let us know!

@EmployeeNo427 EmployeeNo427 marked this pull request as ready for review November 24, 2025 13:16
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