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)[source]

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]) –