- Add 6 CSV tables extracted from inline strings
- Add comprehensive README documenting data format
- Data sourced from Nielsen & Mulder (2018) POTENCI algorithm

Files added:
- tablecent.csv: Central residue chemical shifts
- tablenei.csv: Neighbor residue corrections
- tabletermcorrs.csv: Terminal corrections
- tabletempk.csv: Temperature coefficients
- tablecombdevs.csv: Combinatorial deviations
- tablephshifts.csv: pH-dependent shifts
- README.md: Comprehensive documentation

- Add comprehensive type hints (ShiftDict, CorrectionDict, etc.)
- Replace unsafe eval() calls with safe float conversion
- Implement CSV-based data loading with caching
- Add PhysicalConstants dataclass
- Remove all backward compatibility wrappers
- Update module docstring with academic references

Security: Eliminates eval() vulnerability
Performance: Cached data loading with lru_cache
Maintainability: Type-safe, well-documented API

- Add comprehensive module docstring
- Fix typo: logging.waring() to logging.warning()
- Update outdated comments (python2.x to python3.10+)
- Replace ##-style comments with proper documentation
- Update to use new constants API (PHYSICAL_CONSTANTS, load_* functions)
- Improve CLI documentation in main()

- Export modern API: load_central_shifts, PHYSICAL_CONSTANTS, etc.
- Remove legacy exports: R, a, b, cutoff, e, ncycles
- Add module docstring
- Update __all__ for clean public API

- Remove setup.py (replaced by pyproject.toml)
- Add uv.lock for reproducible dependencies
- Configure hatchling to include potenci/data files
- Update build system to use modern Python packaging standards

Migration: setup.py → pyproject.toml + uv
Build backend: hatchling
Lock file: uv.lock for reproducibility

- Run ruff check --fix --unsafe-fixes on all modules
- Apply ruff format for consistent code style
- Fix import ordering, comparison operators, nested if statements
- Remove unused variables and imports
- Add explicit exception handling (no bare excepts)
- Rename functions to follow snake_case convention:
  - get_pH → get_ph
  - convChi2CDF → conv_chi2_cdf
  - get_offset_corrected_wSCS → get_offset_corrected_wscs
- Rename exceptions to follow Error suffix convention:
  - Found → FoundError
  - OffsetTooLargeException → OffsetTooLargeError
  - OffsetCausedFilterException → OffsetCausedFilterError
  - FilterException → FilterError
- Fix lambda loop variable binding issue
- Add exception chaining with "from e"

…equires-python

- Replace deprecated np.float with np.float64 (removed in NumPy 1.24+)
- Replace eval() with float() in read_csv_pkaoutput (security fix)
- Fix argument count mismatch in getpredshifts_arr -> getphcorrs_arr call
- Remove dead code: unused log_fun(), no-op str(i+1) statements
- Bump requires-python from >=3.8 to >=3.9 (BooleanOptionalAction, dict |)
- Exclude test/ from ruff config (pre-existing issues, not part of package)
- Add implementation plan document for BMRB expert suggestions

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>

Replace blanket *.csv/*.txt/*.zip patterns with specific directory
rules for clarity and transparency.

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>

Add stereospecific methyl assignment detection for Leu (CD1/CD2) and
Val (CG1/CG2). When stereospecific assignment is not confirmed, methyl
atoms are labeled with CD*/CG* wildcards to aid downstream automatic
resonance assignment protocols.

- Add METHYL_ATOMS constant with stereo/wildcard definitions
- Add _detect_stereospecific_methyls() to BmrbEntry via metadata scan
- Add get_methyl_shifts() function for methyl shift extraction
- Add --include-methyl-shifts CLI flag (default off)
- Wire methyl shifts through fill_row_data → output_dataset pipeline

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>