Improve final processing of optimization results

Author: schmoelder

CADETProcess/optimization/optimizationProblem.py

@@ -796,7 +796,8 @@ def _evaluate(self, x, func, force=False):
                     result = step.evaluate(current_request)
 
                 key = (str(eval_obj), step.id, x_str)
-                self.cache.set(key, result, tag=x_str)
+                if not isinstance(step, Callback):
+                    self.cache.set(key, result, tag=x_str)
                 current_request = result
 
             if len(result) != func.n_metrics:

CADETProcess/optimization/optimizer.py

@@ -251,13 +251,14 @@ 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
 
+        self.run_final_processing()
+
         if delete_cache:
             optimization_problem.delete_cache(reinit=True)
         self._current_cache_entries = []
@@ -485,12 +486,19 @@ 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
 
@@ -555,7 +563,7 @@ def run_post_processing(
 
         self._evaluate_callbacks(current_generation)
 
-        self.results.save_results()
+        self.results.save_results('checkpoint')
 
         # Remove new entries from cache that didn't make it to the meta front
         for x in population.x:
@@ -574,6 +582,12 @@ def run_post_processing(
 
         self._log_results(current_generation)
 
+    def run_final_processing(self):
+        self.results.plot_figures(show=False)
+        if self.optimization_problem.n_callbacks > 0:
+            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