Dear @shyuep ,

I wanted to know what the implications would be if one does not use the unitized decorator for the Vasprun.final_energy property and method here

I am asking this because I ran into serialization issues when working on the app in crystal-toolkit (See materialsproject/crystaltoolkit#459).

The issue to be precise orginates from plotly not being able to serialize FloatWithUnit class objects.

Hi @shyuep , @mkhorton , @esoteric-ephemera ,

does anyone of you have more insight on this issue? We ran into this when preparing our LOBSTER data for the CrystalToolkit and corresponding visualization.

Not sure I understand: how is Vasprun being serialized by plotly? There's no real deserialization of Vasprun: while it's MSONable, the roundtrip from_dict can't deserialize a Vasprun from its as_dict()

You can also use the as_dict representation where all unitized objects are base numeric types:

Vasprun(...).as_dict()['output']['final_energy']

Not sure I understand: how is Vasprun being serialized by plotly? There's no real deserialization of Vasprun: while it's MSONable, the roundtrip from_dict can't deserialize a Vasprun from its as_dict()

You can also use the as_dict representation where all unitized objects are base numeric types:

Vasprun(...).as_dict()['output']['final_energy']

Hi @esoteric-ephemera, yes, Vasprun cannot be deserialized. For the app that I am working on in the Crystal Toolkit, deserialization of Vasprun is not needed, as I need it only once during initialization.

Maybe I got it wrong before, I think serialization happens via dash, not plotly, I suppose here https://github.com/materialsproject/crystaltoolkit/blob/79e6a9981f0af0a97109e2f7e9343aefc0d75a1c/crystal_toolkit/core/mpcomponent.py#L270,

When I try to initialize the app, I get the error TypeError: Object of type FloatWithUnit is not JSON serializable.

My guess is that something is not going right on the crystaltoolkit side since I'm able to do

json.dumps(Vasprun(...).as_dict())

without issue. Maybe just pass the as_dict of Vasprun as an object to the dash store for now?

My guess is that something is not going right on the crystaltoolkit side since I'm able to do

json.dumps(Vasprun(...).as_dict())

without issue. Maybe just pass the as_dict of Vasprun as an object to the dash store for now?

Thanks @esoteric-ephemera , this can work, maybe I will adapt a bit of stuff in our LobsterPy API too then it should work fine without needing any changes.

Hi @JaGeo @shyuep , this PR is ready to be reviewed/merged .