powdersim reciprocal lattice vector normalization issue

[grahamsno]

Version / Platform Info

• scikit-ued Version: 2.1.13
• Happens in latest version? (Yes/No): Yes
• Known Operating System(s) affected:
  • Windows
  • Linux
  • Mac OS

Expected Behavior

The unit of the reciprocal lattice vector that is used in the function powdersim is expected to be 1/Å. (see the documentation).

Actual Behavior

The unit of $q$ in fact is $2\pi$/Å.

Minimal Example of Issue

I illustrated this issue in a jupyter notebook, where the result of scikit-ued is compared with the output of py4DSTEM.

[LaurentRDC]

You are right. The units of q can be inferred from the units of crystals.Lattice.reciprocal_vectors: https://github.com/LaurentRDC/crystals/blob/master/crystals/lattice.py#L145

I will update the documentation shortly.

[LaurentRDC]

The correct units are now reported, and version 2.1.14 will contain the corrected documentation.

Thanks for catching this bug!