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update docs, remove deepcopy#27

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rodvrees merged 3 commits into
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docs-and-deepcopy
Jul 16, 2026
Merged

update docs, remove deepcopy#27
rodvrees merged 3 commits into
mainfrom
docs-and-deepcopy

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@rodvrees

@rodvrees rodvrees commented Jul 16, 2026

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This pull request introduces several improvements, bug fixes, and documentation updates for version 2.0.2 of the project. The most significant changes include the integration of Sphinx documentation with the changelog, optimization of PSM list filtering for better memory efficiency, updates to code examples and docstrings to match the current API, and a fix for CLI argument passing. Additionally, several docstring and error message improvements were made for clarity.

Documentation improvements:

  • Added Sphinx documentation integration, including automatic inclusion of CHANGELOG.md in the docs, and updated the documentation index to link to the changelog. [1] [2] [3]
  • Updated code examples in docstrings and documentation to use the current API (e.g., replacing predict_ccs with predict). [1] [2] [3]
  • Changed CSV code block in README.md to a generic text block for improved rendering.

Performance and API changes:

  • Optimized PSM list filtering in validate_psm_list to mutate instead of generating deep copies, reducing memory usage for large datasets. Added notes to clarify in-place mutation behavior. [1] [2] [3] [4] [5]
  • Improved logic for handling PSMs with missing fields and clarified error messages.

Bug fixes:

  • Fixed CLI argument passing to the predict function when calibration data is not provided.

Other:

  • Bumped version to 2.0.2 in pyproject.toml.
  • Updated changelog with all recent changes.

@rodvrees
rodvrees requested a review from RalfG July 16, 2026 08:44
@RalfG RalfG added documentation Improvements or additions to documentation enhancement New feature or request labels Jul 16, 2026
@rodvrees
rodvrees merged commit 54e3048 into main Jul 16, 2026
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@rodvrees
rodvrees deleted the docs-and-deepcopy branch July 16, 2026 09:46
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