Merge branch 'master' of github.com:SSCHAcode/python-sscha

Author: mesonepigreco

Modules/SchaMinimizer.py

@@ -183,7 +183,7 @@ def __init__(self, ensemble = None, root_representation = "normal",
         self.fake_precond = False
 
         # The stopping criteria on which gradient is evaluated
-        self.gradi_op = "gc"
+        self.gradi_op = "all"
 
         # Define the stress offset
         self.stress_offset = np.zeros((3,3), dtype = np.float64, order = "F")
@@ -1067,6 +1067,9 @@ def run(self, verbose = 1, custom_function_pre = None, custom_function_post = No
         #       code when running the minimization. This allows for interactive plots
         running = True
 
+        if not self.minim_struct:
+            self.gradi_op = "gc"
+
         # Prepare the minimizer
         self.minimizer = sscha.Minimizer.Minimizer(self.minim_struct, fixed_step= self.fixed_step, root_representation = self.root_representation, verbose = verbose >= 1)
         self.minimizer.init(self.dyn, self.ensemble.get_effective_sample_size() / self.ensemble.N)