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Add standalone chromatogram handover package from rm_code#1

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Jimbo994 wants to merge 1 commit into
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codex/create-new-repo-and-refactor-rm_code
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Add standalone chromatogram handover package from rm_code#1
Jimbo994 wants to merge 1 commit into
mainfrom
codex/create-new-repo-and-refactor-rm_code

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Motivation

  • Provide a small, handover-friendly package that extracts and refactors the multisegment retention model from rm_code so teams can easily compute chromatograms from retention parameters and gradient programs without the full research repo.
  • Make the API explicit and typed to reduce onboarding friction and to facilitate regression checks against the legacy implementation.

Description

  • Add a new package under chromatogram_handover/ containing a refactored model in src/chromatogram_handover/model.py that exposes GradientProgram, RetentionParameters, Chromatogram, retention_time_and_width, and compute_chromatogram as a clear API.
  • Add an I/O helper load_retention_parameters in src/chromatogram_handover/io.py for two-column k0,S files and expose public symbols from __init__.py for minimal import ergonomics.
  • Provide packaging metadata in pyproject.toml, a focused README.md with install and minimal usage examples, and a .gitignore to keep artifacts out of the package.
  • Add regression tests in chromatogram_handover/tests/test_model.py that compare outputs against the legacy rm_code.retention_model.compute_chromatogram and validate input errors for bad gradient definitions.

Testing

  • Ran static bytecode checks with python -m py_compile chromatogram_handover/src/chromatogram_handover/*.py chromatogram_handover/tests/test_model.py, which completed successfully.
  • Attempted to run unit tests with pytest chromatogram_handover/tests -q, but test collection was blocked by a missing numpy dependency in the current environment (no numpy installed).
  • Attempted to install dependencies with python -m pip install numpy pytest -q, but installation failed due to restricted network/package-index access in this environment, so pytest could not be executed here.

Codex Task

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