Add CohpAndDosComponent

[naik-aakash]

Hi @JaGeo ,

I have now added the CohpAndDosComponent to this branch. Currently, one can switch between bonding analysis type interactively and corresponding plot, text descriptions and environments identified are updated automatically.

Features added

• Get relevant bonds interactive cohp plots alongside dos from Lobstery by means of LobsterPy and existing dos plotter in crystaltoolkit
• Include Bonding analysis summary and calculation quality texts
• Include visualization of LobsterEnv identified environments
• Hovering over atoms shows Mulliken charges and edges show the ICOHP values in the visualizer

Todos

• Exception handling when cation-anion analysis fails
• Vasprun.xml file seems to have issues with serialization via plotly so think over what suits the best (change in LobsterPy or pymatgen) - Have included temporary workaround for it in example script here.
• Icohpcollection object also has serialization issues and currently a fix is a WIP via this Add custom as_dict/from_dict method for proper initialization of attributes of IcohpCollection materialsproject/pymatgen#4391

[naik-aakash]

Attaching a screenshot of the rendered app for reference

Looking forward to hear your thoughts on it

[JaGeo]

@naik-aakash That's amazing! I think we might have to think together with MP team what to do when there are many local environments (maybe, we only show the most important ones first etc.)

The whole structure, including the environments, was too messy, I guess? We could have it as an additional option if you think it is worth the effort.

[JaGeo]

I am not sure you can simply assign this to each bond by order. If you remember, there might have been a bug here. This is something to recheck.

[naik-aakash]

@naik-aakash That's amazing! I think we might have to think together with MP team what to do when there are many local environments (maybe, we only show the most important ones first etc.)

The whole structure, including the environments, was too messy, I guess? We could have it as an additional option if you think it is worth the effort.

Hi @JaGeo, thanks. That's a good point. Currently, all the environments identified will always be stacked in two columns, one below the other. Similar to ChemEnv on MP website. So it should not look messy, I imagine. But yeah, something to discuss.
(I will try out for some more complex structures and see how it looks overall)

Also, I could not find the best place to put the whole structure in the current layout. I had looked at very small, simple examples, so I cannot comment on whether it will look messy.

[JaGeo]

We should discuss together with the MP team if we could offer the Lobster-based environment analysis in the main depiction of the crystal structure on the MP website:

Maybe, for now, we just provide an example that one can visualize this as well.