Fixed the error on the step

Author: mesonepigreco

Modules/Minimizer.py

@@ -187,6 +187,16 @@ def get_dyn_struct(self):
             struct = self.current_x[self.nq * self.n_modes * self.n_modes :].reshape(self.dyn.structure.coords.shape)
         return dynq, struct
 
+    def is_new_direction(self):
+        """
+        Return if a new direction must be chosen.
+        """
+
+        if self.fixed_step:
+            return True
+        return self.new_direction
+
+
     def run_step(self, gradient, kl_new):
         """
         Perform the minimization step with the line minimization

Modules/SchaMinimizer.py

@@ -1403,8 +1403,8 @@ def check_stop(self):
 
         # Check the KL
         kl = self.ensemble.get_effective_sample_size()
-        
-        if kl / float(self.ensemble.N) < self.kong_liu_ratio and self.minimizer.new_direction:
+
+        if kl / float(self.ensemble.N) < self.kong_liu_ratio and self.minimizer.is_new_direction():
             self.__converged__ = False
             print ("KL:", kl, "KL/N:", kl / float(self.ensemble.N), "KL RAT:", self.kong_liu_ratio)
             print ("  According to your input criteria")