Dataclasses/Datatypes/Scientific Data

[ligerzero-ai]

Annotating dataclasses – how to do it?
Typehints -> ontologic value
By constructing the dataclass nodes – can contain ontological hints
Could we make ontological type override data type?
Ontologic object is this a dataclass?
Somehow specify an ontological type and a data type?
Sam’s uniton can handle all three (units/datatype/ontologic type)
Pyiron_workflow: Dataclass – uniton hint or just datatype hint
Specs:
Use uniton, type information, ontologic information, unit information
What happens when two unitons don’t match?
Attached on the channels and not the data?
Link ID on unit items?
Jorg wants a sparse data solution.
Jan suggest an export node/export function that digests a workflow that spits out the ontological/provenance/metadata information. Ontological mapping

Scientific data
Need to upload to knowledge base/repository
Current solution:
Conceptual information – workflow steps, linked to each other in the same way the workflow is linked on openbis – openbis workflow representation.
Json-type of output to make openbis migration of existing pyironbase/atomistics calculations easy.
We will try to have ontological types with uniton – how they are connected up for discussion
Aggregated unit ids etc. consistently named, then it is not difficult to openbis.
New dataclass – not existing in existing ontology, user can create? How to create new fields?
Extension of normal type hints – ontology hints
Existing types – point to IIE
Not happy – need something new – create additional one, add whatever is missing.
Responsible
Pavlina – openbis
Sam – uniton