tasks/candidate-0938-science-chemistry/instruction.md

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:

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.