matersim / cms Goto Github PK

I decided to put our discussion here. If you go to misc/ and run run.py
You expect to see the following images.

The idea is the following
1, convert each hkl to a spherical coordinates (theta, phi)
2, generate 10000 mesh grids to evenly sample the sphere
3, for each hkl, we place a Gaussian on the unit sphere according to the intensity and a sigma value
4, use plotly to show the interctive image
5, use Matplotlib to show the static image (here I used the spherical harmonic expansion)

@Kalharap @daniloarturo
Please update the following document regarding the use of stampede2.
https://github.com/MaterSim/CMS/wiki/Stampede2-User-Guide-%282022-under-ACCESS%29/_edit

Add the .py script to run the tests and generate the plot.

Extract good POSCAR (current in python-2.7. need to rewrite)