SurfaceKinetics BC

[KulaginVladimir]

Proposed changes

This PR represents the initial attempt on implementing Surface Kinetics feature as a new boundary condition in FESTIM and is aimed at starting the discussion. Additionally, a specific DerivedQuantity is introduced to export the surface concentration of H.

To-do list:

• Tests
• Docs (API, UG, Theory)
• Error message when the SurfaceKinetics BC is set with other BCs on the same surface
• Error message when the SurfaceKinetics BC is used not in 1D simulations
• Error message when the AdsorbedHydrogen is called without setting SurfaceKinetics on this surface (@RemDelaporteMathurin, is this needed?)

Types of changes

What types of changes does your code introduce to FESTIM?

• Bugfix (non-breaking change which fixes an issue)
• New feature (non-breaking change which adds functionality)
• Breaking change (fix or feature that would cause existing functionality to not work as expected)
• Code refactoring
• Documentation Update (if none of the other choices apply)
• New tests

Checklist

• Black formatted
• Unit tests pass locally with my changes
• I have added tests that prove my fix is effective or that my feature works
• I have added necessary documentation (if appropriate)

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 99.55%. Comparing base (b56a3dc) to head (86ed906).
Report is 145 commits behind head on main.

Additional details and impacted files

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+ Coverage   99.53%   99.55%   +0.02%     
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  Files          59       61       +2     
  Lines        2582     2705     +123     
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+ Hits         2570     2693     +123     
  Misses         12       12              

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[RemDelaporteMathurin]

Hi @KulaginVladimir thanks so much for this! I think a lot of people will use this new functionality! (ping @ehodille )
Here's a first round of comments on my side

[RemDelaporteMathurin]

Another round of comments

[KulaginVladimir]

I noticed that SurfaceKinetics breaks the right content menu in API, so the subsection Flux doesn't open

[RemDelaporteMathurin]

I noticed that SurfaceKinetics breaks the right content menu in API, so the subsection Flux doesn't open

Right this doesn't occur on main. This is a wild guess but could it be because of the warning block? Does this appear when you compile locally?

[RemDelaporteMathurin]

A few more comments

[RemDelaporteMathurin]

@KulaginVladimir this is very good thank you so much for this AWESOME contribution! This opens up so many possibilities with FESTIM! 🚀

Would you mind attaching to this PR an example script for us to play with, like the Ti validation case or maybe the model from @ehodille ?

[RemDelaporteMathurin]

Thanks for this @KulaginVladimir ! We can either add a Theory section in this PR or do it in another one. Either is fine with me.

[KulaginVladimir]

@RemDelaporteMathurin, I can attach both scripts as there are some differences. Or I can make a separate repository with these cases.

We can either add a Theory section in this PR or do it in another one. Either is fine with me.

I'd like to add theory and UG in a separate PR to avoid possible conflicts. Is it OK?

[RemDelaporteMathurin]

I can attach both scripts as there are some differences. Or I can make a separate repository with these cases.

Whatever's easiest for you.

I'd like to add theory and UG in a separate PR to avoid possible conflicts. Is it OK?

No problem!

[KulaginVladimir]

This repository (https://github.com/KulaginVladimir/FESTIM-SurfaceKinetics-Validation) includes all cases that I attempted to reproduce with this surface model.

[RemDelaporteMathurin]

I managed to reproduce the figures! This is a slick implementation!