removed functionallity to relax final structures in population through gofee....

removed functionallity to relax final structures in population through gofee. Should just be done afterwards

gofee.py

@@ -65,11 +65,6 @@ class GOFEE():
     trajectory:
 
     kappa: 
-    
-    N_relax_final_pop: int or None.
-    If not None the best 'N_relax_final_pop' structures in the
-    population is relaxed after the specified number of search
-    iterations is reached.
     """
     def __init__(self, structures=None,
                  calc=None,
@@ -85,8 +80,7 @@ class GOFEE():
                  population_size=5,
                  dualpoint=True,
                  min_certainty=0.7,
-                 restart=None,
-                 N_relax_final_pop=None):
+                 restart=None):
         
         if structures is None:
             assert startgenerator is not None
@@ -153,14 +147,6 @@ class GOFEE():
         self.dualpoint = dualpoint
         self.min_certainty = min_certainty
         self.restart = restart
-        if N_relax_final_pop is None:
-            self.N_relax_final_pop = 0
-        else:
-            try:
-                self.N_relax_final_pop = int(N_relax_final_pop)
-            except TypeError:
-                raise
-                
         
         if isinstance(trajectory, str):
             self.trajectory = Trajectory(filename=trajectory, mode='a', master=self.master)
@@ -270,8 +256,6 @@ class GOFEE():
                 print('anew pred:', anew.info['key_value_pairs']['Epred'], anew.info['key_value_pairs']['Epred_std'])
                 print('E_true:', [a.get_potential_energy() for a in a_add])
                 print('pop:', [a.get_potential_energy() for a in self.population.pop])
-
-        self.relax_final_population()
             
     def get_dualpoint(self, a, lmax=0.10, Fmax_flat=5):
         """Returns dual-point structure, i.e. the original structure
@@ -414,14 +398,6 @@ class GOFEE():
 
         return a
 
-    def relax_final_population(self):
-        if self.N_relax_final_pop > 0:
-            relaxed_population_trajectory = Trajectory(filename='relaxed_final_population.traj',
-                                                       mode='a', master=self.master)
-            for a in self.population.pop[:self.N_relax_final_pop]:
-                a = relax(a, self.calc, Fmax=0.05, steps_max=20)
-                relaxed_population_trajectory.write(a)
-
     def write(self, a):
         if self.trajectory is not None:
             self.trajectory.write(a)