compare_nebscape_optimize_only_native_outputs

soda_analyzer.compare_nebscape_optimize_only_native_outputs(soda_source, native_root, *, position_tolerance=1e-05, cell_tolerance=1e-08, energy_tolerance=1e-06, require_energy=True)

Compare SODA optimize-only MinHop outputs with native minhop.xyz files.

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.

  • 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.

Returns:

dict – Contains accepted, blocking_reasons, comparison tolerances, target matches, and a count summary.