Schemas¶
Schemas is a core concept for atomea and any other package that deals with data. Our schemas are implemented using Pydantic and serve as a way to document, validate, and interact with data. In particular, our focus is on
- Workflow schemas that assist with setting up and running computational chemistry and biology calculations, and
- Atomistic schemas that describe the data that originating from various these calculations.
Pydantic components¶
We use two main components from Pydantic: models and fields.
Models¶
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Fields¶
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Atomistic schemas¶
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Universally Unique Identifier (UUID)¶
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Workflow schemas¶
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