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Update Readme for RXMD-NN#60

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TaufeqRazakh wants to merge 3 commits intoUSCCACS:nn-algofrom
TaufeqRazakh:nn-algo
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Update Readme for RXMD-NN#60
TaufeqRazakh wants to merge 3 commits intoUSCCACS:nn-algofrom
TaufeqRazakh:nn-algo

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Includes steps to:

  • build with the new CMake
  • generate initial geometry with the geninit.py python script
  • use MLIP model and specify the rxmdnn.in file
    Also included is steps to build on Aurora

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