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 Cross-validation:  H2O / RKS / PBE / 6-31G*
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Calculator availability:
  gamess_us  ✗ missing    (Python wrapper present, but 'rungms' not on $PATH — install the GAMESS_US binary)
  gaussian   ✗ missing    (Python wrapper present, but 'g16' not on $PATH — install the GAUSSIAN binary)
  nwchem     ✗ missing    (Python wrapper present, but 'nwchem' not on $PATH — install the NWCHEM binary)
  orca       ✓ available  (/Users/mpei/mpei-documents/orca_6_1_1_macosx_arm64_openmpi411/orca)
  psi4       ✗ missing    (Install with `pip install psi4` into the vibe-qc venv, or use the psi4conda env.)
  pyscf      ✓ available  (Python-native)
  qchem      ✗ missing    (Python wrapper present, but 'qchem' not on $PATH — install the QCHEM binary)
  turbomole  ✗ missing    (Python wrapper present, but 'dscf' not on $PATH — install the TURBOMOLE binary)
  vibeqc     ✓ available  (Python-native)

Warning: If you are reading in an engrad file from a
              geometry optimization, check very carefully.
              ORCA does not by default supply the forces for the
              converged geometry!
label              │ status  │ wall_time_s │ energy          │ |F|max     │ dipole   
─────────────────────────────────────────────────────────────────────────────────────
vibe-qc/PBE/6-31G* │ ok      │  1.23s      │ -2076.781785 eV │ 5.3919e-01 │ 0.4256 eÅ
PySCF/PBE/6-31G*   │ partial │  0.37s      │ -2076.781779 eV │ 5.3851e-01 │ —        
  └─ error: dipole: PropertyNotImplementedError: dipole property not implemented
ORCA/PBE/6-31G*    │ ok      │  0.92s      │ -2076.784666 eV │ 5.3644e-01 │ 0.4256 eÅ

Full table written to examples/ase_compare/output-compare-h2o-dft.csv
✓ all calculators agree on E, F, μ within 5 mHa / 1e-2 eV·Å⁻¹ / 1e-2 eÅ — residuals are dominated by per-code DFT grid discretization, which is the expected source of disagreement.