feat: general-purpose SMILES→DFT converter + tests + skill docs#23
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KJL52 wants to merge 1 commit into
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feat: general-purpose SMILES→DFT converter + tests + skill docs#23KJL52 wants to merge 1 commit into
KJL52 wants to merge 1 commit into
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KJL52
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Mar 19, 2026
KJL52
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- Rewrite smiles_dft.py to auto-detect SMILES columns in any CSV
- Fix NMR grids.build() assertion error in _dft_engine.py
- Add 15 real PySCF smoke tests (STO-3G)
- Add bo-encode-dft skill for agent discoverability
- Update CLAUDE.md converter table
- Rewrite smiles_dft.py to auto-detect SMILES columns in any CSV - Fix NMR grids.build() assertion error in _dft_engine.py - Add 15 real PySCF smoke tests (STO-3G) - Add bo-encode-dft skill for agent discoverability - Update CLAUDE.md converter table
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