fixing all the decorators to avoid infinte recursion

src/aiida_koopmans/helpers.py

@@ -24,6 +24,10 @@
 
 from aiida_koopmans.calculations.kcw import KcwCalculation
 
+"""
+ASE calculator MUST have `wchain` attribute (the related AiiDA WorkChain) to be able to use these functions!
+"""
+
 LOCALHOST_NAME = "localhost-test"
 KCW_BLOCKED_KEYWORDS = [t[1] for t in KcwCalculation._blocked_keywords]
 PW_BLOCKED_KEYWORDS = [t[1] for t in PwCalculation._blocked_keywords]
@@ -571,7 +575,7 @@ def aiida_pre_calculate_trigger(_pre_calculate):
     @functools.wraps(_pre_calculate)
     def wrapper_aiida_trigger(self):
         if self.parameters.mode == "ase":
-            return self._pre_calculate()
+            return _pre_calculate(self,)
         else:
             pass
     return wrapper_aiida_trigger
@@ -581,7 +585,7 @@ def aiida_calculate_trigger(_calculate):
     @functools.wraps(_calculate)
     def wrapper_aiida_trigger(self):
         if self.parameters.mode == "ase":
-            return self._calculate()
+            return _calculate(self,)
         else:
             builder = mapping_calculators[self.ext_out](self)
             from aiida.engine import run_get_node, submit
@@ -595,7 +599,7 @@ def aiida_post_calculate_trigger(_post_calculate):
     @functools.wraps(_post_calculate)
     def wrapper_aiida_trigger(self):
         if self.parameters.mode == "ase":
-            return self._post_calculate()
+            return _post_calculate(self,)
         else:
             pass
     return wrapper_aiida_trigger
@@ -606,24 +610,26 @@ def aiida_read_results_trigger(read_results):
     @functools.wraps(read_results)
     def wrapper_aiida_trigger(self):
         if self.parameters.mode == "ase":
-            return self.read_results()
+            return read_results(self,)
         else:
             if self.ext_out == ".wout":
                 output = read_output_file(self, self.wchain.outputs.wannier90.retrieved)
             elif self.ext_out == ".pwo":
                 output = read_output_file(self)
-                self.calc = output.calc
-                self.results = output.calc.results
                 if hasattr(output.calc, 'kpts'):
                     self.kpts = output.calc.kpts
+
+            self.calc = output.calc
+            self.results = output.calc.results
+
     return wrapper_aiida_trigger
 
 def aiida_link_trigger(link):
     # This wraps the link method of Workflow class. 
     @functools.wraps(link)
     def wrapper_aiida_trigger(self,src_calc, src_path, dest_calc, dest_path):
         if self.parameters.mode == "ase":
-            return self.link(src_calc, src_path, dest_calc, dest_path)
+            return link(self, src_calc, src_path, dest_calc, dest_path)
         elif src_calc: # if pseudo linking, src_calc = None
                 dest_calc.parent_folder = src_calc.wchain.outputs.remote_folder
     return wrapper_aiida_trigger