Save trajectory if scf fails along way.

lanl · May 10, 2024 · 2d13f8c · 2d13f8c
1 parent 1d4bb22
commit 2d13f8c
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/architector/io_calc.py b/architector/io_calc.py
@@ -403,6 +403,8 @@ def calculate(self):
                             self.successful = True
                         except Exception as e:
                             self.errors.append(e)
+                            if self.parameters['save_trajectories']:
+                                self.read_traj()
                             if self.parameters['debug']:
                                 print('Warning - method did not converge!',e)
                                 print('Mol XTB Charge {} Spin {}\n'.format(self.mol.xtb_charge,self.mol.xtb_uhf))