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✨ refine datatype for gap functions - #68

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ymzhang0 wants to merge 2 commits into
aiidaplugins:mainfrom
ymzhang0:feat/parser/gap-data-compatible
Open

✨ refine datatype for gap functions#68
ymzhang0 wants to merge 2 commits into
aiidaplugins:mainfrom
ymzhang0:feat/parser/gap-data-compatible

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@ymzhang0

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The old GapFunctionData designed to store the gap functions mix the isotropic and anisotropic gap functions.

In this PR I propose to use different datatype for the two cases.

I introduce:

  • IsoGapData that only accommodate for isotropic gap functions
  • AnisoGap0Data that only accommodate for FSR anisotropic gap functions

@ymzhang0
ymzhang0 requested a review from LIU-Binbin August 19, 2026 12:06
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