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PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack #323
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Thanks to the Center for Scientific Software Engineering at Georgia Tech, I'm going to be able to tackle this pydantic v1/v2 problem. General strategy is:
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Hi @loriab thanks for doing this work. I built out the models from the |
Hi @coltonbh, yes, we've been sadly slow at proceeding on this, and I'm glad you've got a working relative of QCSchema so as to not impede research. I'll reach out further in a couple weeks to make sure I understand some of your design decisions. I think you're right that the layout (flat) that makes a convenient API interface doesn't necessarily make compact and descriptive models for schema. |
Just so I understand correctly, the |
Correct, the |
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, v1.8.2EDIT 19 Jun 2024: The plan is to update schema v2 and pydantic v2 at the same time at 0.70
Footnotes
"v1 only" describes the state of the code. conda packages may not be constrained to only solve with pydantic v1. ↩
psi4 before v1.6 didn't use pydantic directly ↩
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