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Refactor ALL AiiDA interactions to an AiiDAService #927

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edan-bainglass opened this issue Nov 12, 2024 · 0 comments
Open

Refactor ALL AiiDA interactions to an AiiDAService #927

edan-bainglass opened this issue Nov 12, 2024 · 0 comments
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enhancement New feature or request

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@edan-bainglass
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Currently, AiiDA interactions are spread across the codebase. I propose we move all such interactions to a dedicated AiiDAService class. Ideally, all from aiida import ... should be moved here, as well as any method that makes a call to AiiDA.

Two benefits:

  1. Maintenance - any change in AiiDA would require only changes in this class
  2. Future abstraction - we could then more easily switch the backend associated with the service from DB to REST API, as needed
@edan-bainglass edan-bainglass added the enhancement New feature or request label Nov 12, 2024
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