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Some ongoing projects in Zhu's group

Jupyter Notebook 24.64% Python 1.12% HTML 74.24%

cms's People

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zhenhai-wang scottfredericks nityasagarjena sayred1 yancaoshu tack-tau

cms's Issues

Add USPEX process script

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

Create the script to test the performance of VASP/LAMMPS on stampede2

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

Create a class to manage the ht calcs

Updated user guide for stampede2

@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

Spheric images (Quantification of directional dependence of ordering)

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)

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