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Properly implement HasStructure for StructureContainer #331

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Aug 27, 2021
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Properly implement HasStructure for StructureContainer #331

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6 changes: 6 additions & 0 deletions pyiron_atomistics/atomistics/job/structurecontainer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -126,6 +126,12 @@ def write_input(self):
def collect_output(self):
pass

def _number_of_structures(self):
return len(self._structure_lst)

def _get_structure(self, frame=-1, wrap_atoms=True):
return self._structure_lst[frame]

def to_hdf(self, hdf = None, group_name = None):
# skip any of the AtomisticGenericJob specific serialization, since we
# handle the structures on our own and that method might just confuse
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