check_duplicate_states

soda_analyzer.check_duplicate_states(h5_lib, tolerance=0.001, cell_tolerance=1e-06, print_report=True, max_rows=20, *, runtime_comparison=False, energy_tolerance=None, indistinguishable_atoms=True, max_state=None)

Check each state against earlier state IDs for duplicate structures.

Parameters:

  • h5_lib (h5py.File) – Open SODA HDF5 file. Keep it open while using views derived from it.

  • tolerance (float, optional) – Maximum matched-atom distance in angstrom, using minimum-image distances. Default: 0.001.

  • cell_tolerance (float, optional) – Cell comparison tolerance in angstrom for legacy geometry mode. Runtime mode follows its own branch-specific cell rules. Default: 1e-06.

  • print_report (bool, optional) – Print the formatted report in addition to returning its dictionary. Default: True.

  • max_rows (int, optional) – Maximum issue rows shown in formatted output; the underlying analysis is not truncated. Default: 20.

  • runtime_comparison (bool, optional) – Use atoms.match/identical and the runtime state energy gate. Default false preserves the legacy geometry-only, species-assignment diagnostic.

  • energy_tolerance (float, optional) – Required in runtime mode; state energies must differ by strictly less than this value. The runtime unknown-energy sentinel (1e300) bypasses the gate; missing or non-finite energy data are reported as read errors.

  • indistinguishable_atoms (bool, optional) – Runtime [Structure Comparison] indistinguishable_atoms setting.

  • max_state (int or None, optional) – Only inspect state IDs below this exclusive bound. None scans all states.

Returns:

dict – Structured results and diagnostics; inspect reported issues before using converted settings or interpreting acceptance.

Notes

Returns a dictionary and prints a short report by default.