========================================================================
 Cross-validation:  H2O / RHF / 6-31G*
========================================================================

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    
────────────────────────────────────────────────────────────────────────
vibe-qc/RHF/6-31G* │ ok     │  0.04s      │ -2068.294643 eV │ 1.4934e+00
PySCF/RHF/6-31G*   │ ok     │  0.18s      │ -2068.294643 eV │ 1.4934e+00
ORCA/RHF/6-31G*    │ ok     │  0.69s      │ -2068.294643 eV │ 1.4934e+00

Full table written to examples/ase_compare/output-compare-h2o-hf.csv
✓ all calculators agree to within 1e-5 eV / 1e-4 eV·Å⁻¹ — identical SCF on identical basis, as expected.