vibeqc.run_fingerprint

vibeqc.run_fingerprint(*, method, basis, functional, molecule, extras=None)

A short hex digest summarizing a job’s identifying inputs.

Two runs that share the same method + basis + functional + atoms + charge + multiplicity produce the same fingerprint — useful as an opaque “did the user re-run the same calculation?” identifier in the structured log’s banner record. The hash is deliberately coarse: it does not capture every SCF option, so two runs with different conv_tol_energy will share a fingerprint. That keeps the identifier interpretable as “what was being calculated”, not “what numerical knobs were turned”.

Returned as the first 16 hex characters of a SHA-256 digest.

Parameters:

• method (str)

• basis (str)

• functional (str | None)

• molecule (Any)

• extras (dict[str, Any] | None)

Return type:

str