Joonatan Laulainen

Thanks for the quick response!

Just had a look, and I don't think align_vectors solves the problem, since 110 is still not right after, so wouldn't recommend the fix. Will delve into it a bit...

I've had a deeper look, and actually think the error comes in calculate_ed_data rather than in get_rotation, as the rotated `cartesian_coordinates` seem correct, so problem might be elsewhere. Will update...

> @JoonatanL, what are your lattice parameters? Lattice(a=8.7337, b=15.3838, c=11.5271, alpha=90, beta=99.256, gamma=90)

I've just been looking at the rotation matrices within the calculate_ed_data class, and they're wrong as well:  Deceptively similar, but when rotating the reciprocal 100 vector,...

I think I may have figured it out. `get_rotation_from_z` is not entirely wrong I think. If you multiply the first two columns of the rotation matrix in `calculate_ed_data` by -1...

Yeah I imagine so, I'm not sure which one should be changed though, since I imagine this might not be the only function it comes up in. Any thoughts?