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get_xspectra_structures: Fix Crash for supercell_min_parameter = 0 - #54
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Fixes a crash noted recently (#51) in which setting `supercell_min_parameter` to exactly `0.0` (which triggers a part of `get_xspectra_structures` that explicitly skips supercell generation) causes a crash due to the input structure node being returned as one of the outputs, resulting in the code assigning a `CREATE` link to a node which already has one.
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Fixes a crash noted recently (#51) in which setting
supercell_min_parameterto exactly0.0(which triggers a part ofget_xspectra_structuresthat explicitly skips supercell generation) causes a crash due to the input structure node being returned as one of the outputs, resulting in the code assigning aCREATElink to a node which already has one.This PR fixes the previous issue by ensuring that, in cases where no modification to the structure is needed,
StructureDatanodes are deep-copied rather than simply assigned.Additionally, depreciated code related to accessing
dictproperties usingstrindexing has been replaced by calling their attributes instead.