Pre-release fixes, version bump, CHANGELOG, and README for 0.5.0-beta.1#15
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Set up MSVC environment with ilammy/msvc-dev-cmd and set CMAKE_GENERATOR=Ninja to bypass cmake's unsupported VS 18.0 version detection in the libz-sys build script.
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Pre-release review of
release/0.5before the first beta tag. Covers correctness fixes, a version bump, and documentation.Fixed
get_precursor_info/get_ms2_spectra: restoreValueError(notException) for unsupported file types — regression from the io refactorms2pip_compute_theoretical_mz: raiseValueErroron missing ProForma charge instead of silently defaulting to 1, matching the behavior ofms2pip_compute_featuresannotate_ms2_spectra: raiseValueErrorwith a descriptive message on malformed or non-positive charge suffix in ProForma string; fall back to precursor charge when no suffix is presentms2pip_extract_targets: validate per-spectrum intensity length against peak count; raisesExceptioninstead of silently zero-filling on mismatchChanged
0.5.0-alpha.3→0.5.0-beta.1LOG2_FLOOR/CLIP_LOG2_MINconsolidated into a single canonicalLOG2_FLOOR_F64constant insrc/utils.rs; derived at use sites to avoid precision driftAdded
CHANGELOG.md(Keep a Changelog format, full history v0.1.0 – 0.5.0-beta.1)README.mdpopulated with description, function table, supported formats, dependency attribution (rustyms/mzcore, mzdata, timsrust), and development instructionstest_unsupported_file_type_raises_value_error: both io functions raiseValueErrorfor unknown file extensionstest_no_charge_raises:ms2pip_compute_theoretical_mzraisesValueErroron chargeless ProForma (renamed fromtest_no_charge_defaults)