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Description
In CI, download the dataset generated by a LAMMPS simulation, run the implementations against it, obtained a measured coefficient of diffusion, and compare it to the known ground truth. We could define some tolerance for passing a test using pytest, or we could just track the accuracy using asv.
Code is at: https://github.com/aryabhatt/xpcs-baseline
Binary artifact is on Globus at: https://daf20b.36fe.dn.glob.us/My Drive/XPCS Sims/xpcs750k.h5
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