Quantum/Chemistry/Schema

Schema

This folder contains the definition of the Broombridge schema and a validator to check that a given YAML file is a valid description of a Broombridge integral data set.

Running the Validator Tool

The validator tool is a Python script validator.py that checks given YAML documents against a JSON schema such as the default broombridge-0.2.schema.json file in used to define quantum chemistry problems.

To run the tool, at your favorite command line, first install the prerequisites

pip install -r requirements.txt

and then run validator.py with an instance of the schema to be tested. For example:

python validator.py ..\IntegralData\Broombridge_v0.2\broombridg
e_v0.2.yaml

If the instance is not a valid instance, then an exception will be raised that details how the instance failed validation.