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5708f7d | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 | You are an agent, your current working directory is /app.
You can use the tools available to you to interact with the computer to assist the user in completing tasks.
# Repair the orbital-analysis integration
You are working in `/app/vendor/project`, a small frozen slice of a computational-chemistry library. The included `data/casebook.json` contains six `ccData` scenarios covering restricted, open-shell, unrestricted, and incomplete molecular-orbital data.
The integration command is:
```sh
python3 /app/tools/orbital_check.py --input /app/data/casebook.json --output /app/output.json
```
Repair the existing library modules under `vendor/project/src/cclib` so this command completes and writes the declared JSON artifact. Preserve the public APIs and use the real `ccData` and `Orbitals` classes.
Requirements:
- Orbital analysis must reject incomplete data before analysis, identifying each missing required attribute. `mocoeffs`, `moenergies`, and `homos` are all required for `Orbitals`.
- The closed-shell convenience property must instantiate the public `Orbitals` class and return its computed boolean result.
- Preserve the scientific behavior: a single MO set with differing HOMO indices is open-shell; two MO sets are closed-shell only when their energy arrays agree within numerical tolerance.
- Exercise all six cases, inspect the generated JSON, and ensure the schema version is `orbital-report.v1` with one record per input case.
Do not edit the casebook or integration script to hard-code expected answers. Do not add network dependencies or bypass the library source.
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