diff --git a/emle/calculator.py b/emle/calculator.py index 301cb20..44d637d 100644 --- a/emle/calculator.py +++ b/emle/calculator.py @@ -949,7 +949,9 @@ def __init__( # If the backend is ORCA, then try to find the executable. elif self._backend == "orca": if orca_path is None: - raise ValueError("'orca_path' must be specified when using the ORCA backend") + raise ValueError( + "'orca_path' must be specified when using the ORCA backend" + ) if not isinstance(orca_path, str): raise TypeError("'orca_path' must be of type 'str'") @@ -2741,7 +2743,9 @@ def _run_sqm(self, xyz, atomic_numbers, qm_charge): forces = [] for line in f: # Skip lines prior to convergence. - if line.startswith(" QMMM SCC-DFTB: SCC-DFTB for step 0 converged"): + if line.startswith( + " QMMM SCC-DFTB: SCC-DFTB for step 0 converged" + ): is_converged = True continue @@ -2784,9 +2788,9 @@ def _run_sqm(self, xyz, atomic_numbers, qm_charge): # Convert units. energy *= _KCAL_MOL_TO_HARTREE - # Convert the gradient to a NumPy array and reshape. - # Misleading comment in sqm output, the "forces" are actually gradients - # So, no need to multiply by -1 + # Convert the gradient to a NumPy array and reshape. Misleading comment + # in sqm output, the "forces" are actually gradients so no need to + # multiply by -1 gradient = _np.array(forces) * _KCAL_MOL_TO_HARTREE * _BOHR_TO_ANGSTROM return energy, gradient