base units

[landinjm]

For the pyiron wrapper, we should be using the same base units as ASE units

[j-fu]

Well, yes, this would be something to be fixed in the API code.
What should be the units then ?

[landinjm]

The molecular dynamics people are using angstroms, moles/dm^3, V, V/m

The only we have to modify is the positions I think.

[j-fu]

Yes, we already have the transformation between the internally uses number densities
and the moles/dm^3 there. Giving the domain in Angström would be easy. I will try to find time this week to make the modification (I have to do a few paper reviews though).

[j-fu]

Which units for the surface charge do they use ? In the moment we have C/m^2 .