compare_molrecs

qcelemental.testing.compare_molrecs(expected, computed, label: str = None, *, atol: float = 1e-06, rtol: float = 1e-16, forgive=None, verbose: int = 1, relative_geoms='exact', return_message: bool = False, return_handler: Callable = None) → bool[source]

Function to compare Molecule dictionaries. Prints # util.success() when elements of computed match elements of # expected to tol number of digits (for float arrays).