Blacken.

Author: lohedges

emle/calculator.py

@@ -1327,12 +1327,15 @@ def _calculate_energy_and_gradients(
                 _logger.error(msg)
                 raise RuntimeError(msg)
 
-            if (self._qbc_deviation):
+            if self._qbc_deviation:
                 E_std = _torch.std(base_model._E_vac_qbc).item()
                 max_f_std = _torch.max(_torch.std(base_model._grads_qbc, axis=0)).item()
                 with open(self._qbc_deviation, "a") as f:
                     f.write(f"{E_std:12.5f}{max_f_std:12.5f}\n")
-                if self._qbc_deviation_threshold and max_f_std > self._qbc_deviation_threshold:
+                if (
+                    self._qbc_deviation_threshold
+                    and max_f_std > self._qbc_deviation_threshold
+                ):
                     msg = "Force deviation threshold reached!"
                     raise ValueError(msg)