Rewrite Data Classes Using Pydantic

[SimonBoothroyd]

Description

We may consider re-writing the different data classes (such as SimulationData and SystemData) using pydantic to cut down on the amount of 'boiler-plate' code, make everything more readily (de)serialisable and to make everything a bit more standardised.

[mattwthompson]

Interested in this as it overlaps with OpenFF work but happy to defer to an interested grad student

[SimonBoothroyd]

Possibly of use: pydantic/pydantic#380 (see the last comment in particular).

[ptmerz]

This is a great suggestion, I wish this had been available when I started to work on this! Definitely in favor! I would argue, however, that we should work on having at least a minimal set of tests before doing large infrastructural changes like this one - just to have some confidence in approving PRs.

[mattwthompson]

Agreed; in my opinion, tests are quite literally the most important thing to do right now. This is an idea for little farther down the road

[SimonBoothroyd]

I would argue, however, that we should work on having at least a minimal set of tests before doing large infrastructural changes like this one

I definitely agree!