be Unitful

[rkurchin]

Could be kind of neat to allow user to feed in either T or kT, or energies in other units than eV, etc...wouldn't want to clutter up interface though...

[longemen3000]

hi!, i saw your package during juliacon 2022. i think i can help with this, but i need to get some familiarity on how the code works

[rkurchin]

Awesome, happy to discuss! And let me know if you have questions about the codebase, too, I did some cleanup before registering so there are semi-decent docstrings/comments, but obviously the only docs that really exist right now are the readme...

[longemen3000]

on the unitful support, maybe you could do a function like this?

import Unitful
using Unitful: @u_str

V,T = nounits_vt(V,T)

function nounits_vt(_V,_T)
  V = nounits_v(V)
  T = nounits_t(T)
  return V,T
end

nounits_t(T::Real) = T
nounits_v(T::Real) = T
nounits_t(T::Unitful.Temperature) = Unitful.ustrip(Unitful.uconvert(u"K",T))
nounits_t(T::Unitful.Energy) = Unitful.ustrip(Unitful.uconvert(u"J",T))/1.380649e-23 #kT
nounits_v(V::Unitful.Voltage) = Unitful.ustrip(Unitful.uconvert(u"Volt",T))

that, given a normal number, returns the identity, but on unitful quantities it will convert to the correct ones?

and then, on each kinetic model, at the start:

function rate_constant(V_app, bv::ButlerVolmer, ::Val{true}; T = 298)
   V_app,T =  nounits_vt(V_app,T)
   exp_arg = (bv.α .* V_app) / (kB * T)
    bv.A .* exp.(exp_arg)
end

[longemen3000]

@rkurchin is ok if i make a PR this weekend?

[rkurchin]

Sure, go for it. I’m not totally clear on what you’re describing above, so seeing it in action will probably help :) ————————————— Rachel C. Kurchin, PhD Incoming Assistant Research Professor Carnegie Mellon Materials Science and Engineering https://rkurchin.github.io

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