Merge pull request #270 from pyiron/traj

Add HasStructure to Trajectory

pyiron_atomistics/atomistics/job/atomistic.py

@@ -703,7 +703,7 @@ def __init__(self):
         self.set_structure = set_structure
 
 
-class Trajectory(object):
+class Trajectory(HasStructure):
     """
     A trajectory instance compatible with the ase.io class
 
@@ -741,9 +741,15 @@ def __getitem__(self, item):
         # new_structure.arrays['cells'] = new_structure.cell
         return new_structure
 
+    def _get_structure(self, frame=-1, wrap_atoms=True):
+        return self[frame]
+
     def __len__(self):
         return len(self._positions)
 
+    _number_of_structures = __len__
+
+
 
 class GenericInput(GenericParameters):
     def __init__(self, input_file_name=None, table_name="generic"):