Do not train hyperparameters if no DFT was done

Author: bastonero

Examples/sscha_and_aiida/run_aiida_flare_sscha.py

@@ -28,7 +28,7 @@ def main():
     number_of_configurations = 50
     batch_number = 1
     check_time = 3
-    max_iterations = 3
+    max_iterations = 10
     temperature = 0
     pressure = 0
     meaningful_factor = 0.5

Examples/sscha_and_aiida/run_flare_sscha.py

@@ -18,7 +18,7 @@ def main():
     # =========== GENERAL INPUTS =============== #
     np.random.seed(0)
     number_of_configurations = 50
-    max_iterations = 3
+    max_iterations = 10
     temperature_i = 0
     temperature_f = 0
     temperature_step = 10

Modules/aiida_ensemble.py

@@ -170,8 +170,9 @@ def compute_ensemble( # pylint: disable=arguments-renamed
 
                 # ================ TRAIN SECTION ================ #
                 if self.gp_model is not None:
-                    self._train_gp()
-                    self._write_model()
+                    if dft_counts > 0:
+                        self._train_gp()
+                        self._write_model()
 
                 sys.stdout.flush()