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revive schema examples - #408

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loriab wants to merge 2 commits into
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loriab:zqcschema_revive
Open

revive schema examples#408
loriab wants to merge 2 commits into
MolSSI:masterfrom
loriab:zqcschema_revive

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@loriab

@loriab loriab commented Jul 22, 2026

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Summary

Restores the QCSchema example-generation and validation machinery originally introduced in #237, updated for the coexisting v1 and v2 model families.

  • Adds explicit pytest --qcschema-examples generation.
  • Adds separate pytest --validate-qcschema-examples validation.
  • Publishes examples under v1/<Model>/ and v2/<Model>/.
  • Prefixes filenames with qcelemental- and removes redundant version parameters.
  • Validates examples by reparsing, exported JSON Schema, and supported convert_v() conversions.
  • Adds deterministic test data and a machine-readable manifest.
  • Collects examples in the Ubuntu/Python 3.13 CI lane.
  • Uploads a workflow artifact and deploys it to qcschema-examples from master or testci.
  • Fixes v2 JSON Schema generation for array metadata nested beneath validator wrappers.

Testing

Using py313:

  • Full suite with generation: 1905 passed, 373 skipped
  • Generated examples: 79 total—44 v1 and 35 v2
  • Example validation: 79 passed
  • Repeated generation produced an identical JSON fingerprint.
  • Ordinary pytest runs leave generated examples unchanged.
  • CI YAML parsing and git diff --check pass.

@codecov

codecov Bot commented Jul 22, 2026

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Codecov Report

❌ Patch coverage is 10.52632% with 17 lines in your changes missing coverage. Please review.
✅ Project coverage is 83.72%. Comparing base (1391f04) to head (9ebc460).
⚠️ Report is 39 commits behind head on master.

❗ There is a different number of reports uploaded between BASE (1391f04) and HEAD (9ebc460). Click for more details.

HEAD has 8 uploads less than BASE
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