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Commit History
10 days ago
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perf: convert xlsx data files to parquet, cache mordred Calculator
- Add convert_to_parquet.py one-time conversion script - Convert all 14 xlsx data files to parquet (2 sheets of vrentas-duda-params split into separate parquet files: -solutes and -polymers) - Update data/functions.py: all pd.read_excel() → pd.read_parquet() - Update transportEqs.py: Tissue_Diffusion_Data_v4 and Kps-experiment → parquet - Cache mordred Calculator at module level (_mordred_calc) instead of re-instantiating on every get_V() call - Add .gitignore (excludes __pycache__, .DS_Store, *.xlsx, .venv) - Add CLAUDE.md project context file Co-Authored-By: Claude Code <noreply@anthropic.com>a74014d
