Closed marwahaha closed 1 year ago
I looked at the test that's failing. It's reporting that the ionposition isn't correct. But it's actually correct, up to a scaling (I think it's off by a factor of 1.3785e-08, but I don't know why.) Hope this helps
cmode = [-0.06392393573, -0.0202155287427, 0.0202155287427, 0.0639239357]
if ionposition(lc.ions[1]) > 0
cmode .*= -1
end
@test [ionposition(I) for I in lc.ions] ≈ cmode rtol = 1e-6
fixes #32
The beginning of what Joe's working on