compare_nebscape_fairchem_native_outputs

soda_analyzer.compare_nebscape_fairchem_native_outputs(soda_source, native_root, *, log_source=None, position_tolerance=1e-05, cell_tolerance=1e-08, energy_tolerance=1e-06, require_energy=True, include_downstream=True, require_downstream=False, require_runtime_metrics=True)

Compare Fairchem-backed SODA NEBScape evidence with native outputs.

Parameters:

  • soda_source (str or pathlib.Path or object) – SODA run directory, HDF5 path, or analyzer view supported by the diagnostic.

  • native_root (str or pathlib.Path) – Directory containing the corresponding native workflow input or output files.

  • log_source (str or pathlib.Path, optional) – Log file or run directory; None discovers logs from the SODA source. Default: None.

  • position_tolerance (float, optional) – Maximum position difference in angstrom for native-output comparisons. Default: 1e-05.

  • cell_tolerance (float, optional) – Cell comparison tolerance in angstrom. Default: 1e-08.

  • energy_tolerance (float, optional) – Energy comparison tolerance in eV. Default: 1e-06.

  • require_energy (bool, optional) – Require energy evidence in both outputs being compared. Default: True.

  • include_downstream (bool, optional) – Include downstream endpoint comparisons when files are available. Default: True.

  • require_downstream (bool, optional) – Treat missing downstream comparison evidence as a failure. Default: False.

  • require_runtime_metrics (bool, optional) – Require calculator runtime metrics in the comparison evidence. Default: True.

Returns:

dict – Contains combined native-output, configuration, runtime, and numeric-sanity reports with accepted and blocking_reasons.