Today's ontology meeting note

[samwaseda]

I (aka @samwaseda) showed an example notebook of how to include ontological types via type hinting:

@uniton_class
class Simulation:
    class Input:
        temperature: u(float | None, units="kelvin")

def do_something_with_temperature(temperature: Simulation.Input.temperature):
    ....

Perspective / What I want

A functioning notebook containing all the steps below:

1. Create a workflow (Inputs: element, temperature. Output: energy, volume per atom)
2. Execute the workflow
3. Upload/store the data and/or workflow using PMDco (or any ontology standard)
4. Download/retrieve the data and/or workflow for a given set of arguments (in this case element and temperature)

This is in order to mimic a typical scientist's routine "oh I would like to know the volume of Al at 300 K - can I find it somewhere?"

The same routine might not be applicable to Murnaghan or other techniques, but I really would like to see one full cycle somewhere.

Does this make sense?

[samwaseda]

So I’ve got a few elements that could be put together:

• Data class: dataclass and pydantic
• Type hinting: uniton
• Storing of data? Tara showed me a notebook but I lost the link. I guess atomRDF must be able to offer functionality.
• Data extraction: SPARQL (Sarath’s notebook gives a pretty complete picture)