compare_molrecs

qcelemental.testing.compare_molrecs(expected, computed, label=None, *, atol=1e-06, rtol=1e-16, forgive=None, verbose=1, relative_geoms='exact', return_message=False, return_handler=None)

Function to compare Molecule dictionaries.

Return type:

bool

Parameters:

• label (Optional[str]) –

• atol (float) –

• rtol (float) –

• verbose (int) –

• return_message (bool) –

• return_handler (Optional[Callable]) –