Add custom as_dict/from_dict method for proper initialization of attributes of IcohpCollection

[naik-aakash]

Currently IcohpCollection instance is not serialized correctly, thus I added custom from_dict and as_dict methods here.

[naik-aakash]

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.

[JaGeo]

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.

[esoteric-ephemera]

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']

[naik-aakash]

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.

[esoteric-ephemera]

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?

[naik-aakash]

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.

[naik-aakash]

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