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docs: README.md updated
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seankwarren committed Aug 25, 2023
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Expand Up @@ -100,17 +100,16 @@ Note: A list of DFT unit functionals (`dft_unit_functionals.json`) is generated

This directory contains Python and Javascript interfaces implementing the functionality to access and validate schemas and examples.

### A word on functionals
### Generative vs Non-generative keys
Generative keys are the fields which allow for user input prior to calculation of the final property values. A flag is included in the schema comments on the fields in [property schemas](schema/properties_directory): `isGenerative:true` marks which fields to use as subschemas in the generation of a user input schema.
- On properties allowing user inputs, additional fields may be tagged, as in [the `file_content` property](schema/properties_directory/non-scalar/file_content.json)

### Additional
The list of DFT unit functionals (`dft_unit_functionals.json`) is currently tracked via [git LFS](https://git-lfs.github.com).
If one wishes to add a new unit functional to that list, please
- edit the [prototype file](schema/models_directory/pb/qm/dft/dft_unit_functionals_proto.json) and
- generate a new list of unit functional by running python tests, for example (via `generate_dft_unit_functionals()` from the [esse.functionals](src/py/esse/functionals.py) python module).

### A word on properties
A tag is included in the schema comments on the fields in [property schemas](schema/models_directory). `isGenerative:true` is used to demark fields which are used to generate user input schemas.
- On simple properties requiring no additional information, only the `name` field is tagged, as in [`pressure`](schema/properties_directory/scalar/pressure.json).
- On properties allowing more user customization, additional fields may be tagged, as in [`file_content`](schema/properties_directory/non-scalar/file_content.json)

## Tests

Execute the following command from the root directory of this repository to run the tests. The script will run both Javascript and Python tests in which examples are validated against the corresponding schemas.
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