Improve final processing of optimization results

CADETProcess/optimization/optimizer.py

@@ -249,10 +249,9 @@ def optimize(
         plt.switch_backend('agg')
 
         start = time.time()
-
         self.run(self.optimization_problem, x0, *args, **kwargs)
-
         time_elapsed = time.time() - start
+
         self.results.time_elapsed = time_elapsed
         self.results.cpu_time = self.n_cores * time_elapsed
 
@@ -261,6 +260,8 @@ def optimize(
 
         plt.switch_backend(backend)
 
+        self.run_final_processing()
+
         return self.results
 
     @abstractmethod
@@ -482,12 +483,19 @@ def _create_meta_front(self):
 
         return meta_front
 
-    def _evaluate_callbacks(self, current_generation):
+    def _evaluate_callbacks(self, current_generation, sub_dir=None):
+        if sub_dir is not None:
+            callbacks_dir = self.callbacks_dir / sub_dir
+            callbacks_dir.mkdir(exist_ok=True, parents=True)
+        else:
+            callbacks_dir = self.callbacks_dir
+
         for callback in self.optimization_problem.callbacks:
             if self.optimization_problem.n_callbacks > 1:
-                _callbacks_dir = self.callbacks_dir / str(callback)
+                _callbacks_dir = callbacks_dir / str(callback)
             else:
-                _callbacks_dir = self.callbacks_dir
+                _callbacks_dir = callbacks_dir
+
             callback.cleanup(_callbacks_dir, current_generation)
             callback._callbacks_dir = _callbacks_dir
 
@@ -552,14 +560,19 @@ def run_post_processing(
 
         self._evaluate_callbacks(current_generation)
 
-        self.results.save_results()
+        self.results.save_results('checkpoint')
 
         for x in self.results.population_all.x:
             if x not in self.results.meta_front.x:
                 self.optimization_problem.prune_cache(str(np.array(x)))
 
         self._log_results(current_generation)
 
+    def run_final_processing(self):
+        self.results.plot_figures(show=False)
+        self._evaluate_callbacks(0, 'final')
+        self.results.save_results('final')
+
     @property
     def options(self):
         """dict: Optimizer options."""

CADETProcess/optimization/results.py

@@ -741,7 +741,7 @@ def plot_convergence(
                     f'{plot_directory / figname}.png'
                 )
 
-    def save_results(self):
+    def save_results(self, name):
         if self.results_directory is not None:
             self._update_csv(self.population_last, 'results_all', mode='a')
             self._update_csv(self.population_last, 'results_last', mode='w')
@@ -751,7 +751,7 @@ def save_results(self):
 
             results = H5()
             results.root = Dict(self.to_dict())
-            results.filename = self.results_directory / 'checkpoint.h5'
+            results.filename = self.results_directory / f'{name}.h5'
             results.save()
 
     def to_dict(self):
@@ -763,6 +763,7 @@ def to_dict(self):
             Results as a dictionary with populations stored as list of dictionaries.
         """
         data = Dict()
+        data.system_information = self.system_information
         data.optimizer_state = self.optimizer_state
         data.population_all_id = str(self.population_all.id)
         data.populations = {i: pop.to_dict() for i, pop in enumerate(self.populations)}
@@ -773,6 +774,9 @@ def to_dict(self):
             data.meta_fronts = {
                 i: front.to_dict() for i, front in enumerate(self.meta_fronts)
             }
+        if self.time_elapsed is not None:
+            data.time_elapsed = self.time_elapsed
+            data.cpu_time = self.cpu_time
 
         return data