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atommks folder added

Open auag92 opened this issue 4 years ago • 3 comments

Still a draft pull request.

  • atomstat.py implements tools to compute 2 point correlations for atomic-scale datasets.
  • the data folder contains example files for testing the code
  • the jupyter notebooks contain example for code utilization

auag92 avatar Sep 17 '20 15:09 auag92

@wd15 Its not yet ready for your review. Will make some more changes to the code today and then request your help.

auag92 avatar Sep 17 '20 15:09 auag92

Our shape functions are in pymks/fmks/func.py.

You can use dist_mesh(shape)<=radius to define your spheres instead of writing a custom function.

Also, can we put the data (.CIF and .xyz files) somewhere else outside of this git repo?

SvenPVoigt avatar Jan 07 '21 19:01 SvenPVoigt

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