Return wrapper instance instead of result dictionary

Author: smcolby

isicle/md.py

@@ -490,7 +490,9 @@ def finish(self):
         for key in result.keys() & rename.keys():
             result[rename[key]] = result.pop(key)
 
-        return result
+        # Assign to attribute
+        self.result = result
+        return self.result
 
     def parse(self):
         """
@@ -543,9 +545,9 @@ def run(self, geom, **kwargs):
         self.submit()
 
         # Finish/clean up
-        result = self.finish()
+        self.finish()
 
-        return result
+        return self
 
 
 class RDKitWrapper(Geometry, WrapperInterface):
@@ -564,7 +566,7 @@ class RDKitWrapper(Geometry, WrapperInterface):
         The number of conformers to generate.
     """
 
-    _defaults = ["geom", "method", "numConfs"]
+    _defaults = ["geom", "method", "numConfs", "result"]
     _default_value = None
 
     def __init__(self, **kwargs):
@@ -715,7 +717,8 @@ def finish(self):
         for conf, label in zip(conformers, range(conf_count)):
             conf.__dict__.update(conformerID=label, basename=self.geom.basename)
 
-        return isicle.conformers.ConformationalEnsemble(conformers)
+        self.result = isicle.conformers.ConformationalEnsemble(conformers)
+        return self.result
 
     def run(self, geom, **kwargs):
         """
@@ -749,4 +752,6 @@ def run(self, geom, **kwargs):
         self.submit()
 
         # Finish/clean up
-        return self.finish()
+        self.finish()
+
+        return self

isicle/qm.py

@@ -978,9 +978,9 @@ def run(self, geom, template=None, tasks='energy', functional='b3lyp',
         self.submit()
 
         # Finish/clean up
-        result = self.finish()
+        self.finish()
 
-        return result
+        return self
 
     def save(self, path):
         """
@@ -1281,10 +1281,10 @@ def run(self, geom, **kwargs):
         # Run QM simulation
         self.submit()
 
-        # Parse outputs
+        # Finish/clean-up outputs
         self.finish()
 
-        return self.result
+        return self
 
     def save(self, path):
         """