Improved end-of-run output

mcmala/montecarlo/markovchain.py

@@ -172,8 +172,8 @@ def run(self, steps_to_evolve, print_energies=False,
             metadata = {
                 "id": self.id,
                 "temperature": self.temperatureK,
-                "configuration type": type(self.configuration).__name__,
-                "configuration suggester": type(self.configuration_suggester).__name__,
+                "configuration_suggester": self.configuration_suggester.get_info(),
+                "configuration_type": type(self.configuration).__name__,
                 "evaluator": type(self.evaluator).__name__,
                 "start_time": start_time,
                 "end_time": end_time,
@@ -186,7 +186,13 @@ def __save_run(self, metadata):
                     self.observables}
         with open(self.id+".json", "w", encoding="utf-8") as f:
             json.dump(save_dict, f, ensure_ascii=False, indent=4)
-        pass
+        try:
+            from mala import ASECalculator
+            if isinstance(self.evaluator, ASECalculator):
+                print("Saving MALA parameters.")
+                self.evaluator.params.save(self.id+"_mala_params.pkl")
+        except:
+            pass
 
     def __check_acceptance(self, deltaE):
         if self.ensemble == "nvt":

mcmala/simulation/atom_displacer.py

@@ -84,3 +84,18 @@ def suggest_new_configuration(self, old_configuration: Atoms):
             new_configuration = AtomDisplacer._enforce_pbc(new_configuration)
         return new_configuration
 
+    def get_info(self):
+        """
+        Access a dictionary with identifying information.
+
+        Returns
+        -------
+        info : dict
+
+        """
+        info = {}
+        info["name"] = type(self).__name__
+        info["maximum_displacement"] = self.maximum_displacement
+        info["enforce_pbc"] = self.enforce_pbc
+        return info
+

mcmala/simulation/configuration_suggester.py

@@ -26,3 +26,14 @@ def suggest_new_configuration(self, old_configuration):
 
         """
         pass
+
+    @abstractmethod
+    def get_info(self):
+        """
+        Access a dictionary with identifying information.
+
+        Returns
+        -------
+        info : dict
+
+        """

mcmala/simulation/ising_model.py

@@ -205,3 +205,15 @@ def suggest_new_configuration(self, old_configuration: IsingGrid):
         new_configuration.lattice[x_to_flip, y_to_flip] *= -1
         return new_configuration
 
+    def get_info(self):
+        """
+        Access a dictionary with identifying information.
+
+        Returns
+        -------
+        info : dict
+
+        """
+        info = {}
+        info["name"] = type(self).__name__
+        return info