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Thanks for the rearrangement! I think it overall looks good, but there's something wrong with qcelemental-v2.
I think the thing to do wrt the qc_schema_* files (there's some comments below) is to always give the files the name of the model class (e.g., AtomicResult (or its schema_name = "qcschema_atomic_result"). Then form a symlink to a name that's most continuous btwn schema versions. (.e.g, qc_schema_output). How does that sound?
| if name.startswith("_"): | ||
| continue | ||
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| obj = getattr(models_v2, name) |
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There shouldn't be Result, ResultInput, or ResultProperties schema for v2, as there were deprecated only ago for v1 and removed for v2. Might this fallback to qcelemental.models be the cause? I wouldn't have thought the fallback necessary.
| }, | ||
| "schema_name": { | ||
| "title": "Schema Name", | ||
| "default": "qcschema_optimization_output", |
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something's wrong -- this should be qcschema_optimization_result https://github.com/MolSSI/QCElemental/blob/master/qcelemental/models/v2/optimization.py#L360
| "schema_version": { | ||
| "title": "Schema Version", | ||
| "description": "The version number of :attr:`~qcelemental.models.BasisSet.schema_name` to which this model conforms.", | ||
| "default": 1, |
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yeah, this is collecting v1 (schema_version=1, not 2; pattern above is qcschema_basis, not qcschema_basis_set https://github.com/MolSSI/QCElemental/blob/master/qcelemental/models/v2/basis_set.py#L174 )
Co-authored-by: Lori A. Burns <lori.burns@gmail.com>
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@loriab I still want to go through this with a comb, but just in case I'm the blocker I wanted to let you know that I made some updates. |
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Description
This PR includes @bennybp docs... maybe that was a bad thing.
I refactored the scripts in qcschema so instead of having a schema dir and "dev" dir to generate the schema, instead there's a dir for each version that contains the scripts to generate the schema and the schema.
Let me know if there is anything you would want to change.