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materialsproject / pymatgen-analysis-defects

Defect analysis modules for pymatgen
https://materialsproject.github.io/pymatgen-analysis-defects
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Order of Antisites generated #158

Closed yuan-gist closed 10 months ago

yuan-gist commented 10 months ago

I am wondering it might be better to replace species = set(map(_element_str, struct.species)) by species = list(dict.fromkeys(map(_element_str, struct.species))). This can avoid the unordered nature of set and help uniquely bookkeeping the defects together with defect_index. This could help database query.