Duncan N. Johnstone

Add Kikuchi lines to simulations

14

It would be nice to add Kikuchi lines to basic simulations using a simple geometric model. Perhaps starting with zone axis geometries only. @hakonanes - don't know if you know...

There are some probe function things here, that we should think about supporting: https://github.com/ePSIC-DLS/epsic_tools/pull/15/files E.g. aberration function: def FuncAberrUV(u,v,aberrcoeff): # this function needs comments # input: # u: Kx #...

Make better use of crystallographic libraries

1

We depend on diffpy.structure for atomic structure manipulations but perhaps currently under-utilise some of the functionality of that package. One example is that the is_lattice_hexagonal() function in sim_utils is probably...

Various PRs/issues open in this vein - aim to reproduce this: https://github.com/stefsmeets/problematic/blob/master/tutorial/erice_crystallography_school_2018.ipynb and add to demos.

Setting IMaskFLAG = 0 causes error

2

Running the SrTiO3_short sample simulation but setting IMaskFLAG=0 produces the following error. I thought this may be associated with refinement against data of a different shape and therefore set IRefineModeFLAG=S...

Limited documentation here: https://github.com/RudoRoemer/Felix/blob/master/README.txt suggests that IImageFLAG=0 ought to produce a "montage" output but it doesn't seem to any more, now I think it maybe does something to do with...