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This pull request includes several updates to the
atomrdfproject, focusing on version updates, new methods, and bug fixes. The most important changes include version updates, the addition of a new method for adding simulation outputs, and various bug fixes in multiple files.Version Updates:
0.10.1to0.10.2in.bumpversion.cfg,CITATION.cff, andsetup.pyfiles. [1] [2] [3]New Methods:
add_output_of_simulationto theatomrdf/graph.pyfile to create a new output of simulation in the graph.Bug Fixes:
add_calculated_quantitymethod inatomrdf/graph.py._add_simulation_cellmethod inatomrdf/structure.py. [1] [2]_add_outputsmethod inatomrdf/workflow/workflow.py.Enhancements:
__getitem__method to thePropertyclass inatomrdf/sample.pyto make the property subscriptable.update_physical_quantityto update the physical quantity of a node inatomrdf/sample.py.These changes improve the functionality and maintainability of the
atomrdfproject.