Make AimsSpeciesFile a dataclass #4054
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remove commented code and __init__ function
janosh
approved these changes
Sep 8, 2024
| """Deserialization of the AimsSpeciesFile object""" | ||
| return AimsSpeciesFile(data=dct["data"], label=dct["label"]) | ||
| return cls(**dct) |
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this method will now fail if dct contains additional keys besides data and label where it wouldn't before but could be a good safety mechanism unless that leeway was intentional?
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I think this would be okay. I added the leeway there in case something changed in the future with the species.
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As recommended by @janosh in #3878
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ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)