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.

Parameters:

• label (str | None)

• atol (float)

• rtol (float)

• verbose (int)

• return_message (bool)

• return_handler (Callable | None)

Return type:

bool