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SIMPLE_NN Tutorial

Environment

  • Python 3.9
  • PyTorch 1.10.1
  • LAMMPS 29Aug2024
  • numpy 1.22

Installation issues

  1. copy path typo (' - ' -> ' _ ')

reference code

cp SIMPLE-NN_v2/simple-nn/features/symmetry_function/pair_nn* /path/to/lammps/src/
cp SIMPLE-NN_v2/simple-nn/features/symmetry_function/symmetry_function.h /path/to/lammps/src/

after revision

cp <PATH./simple_nn/features/symmetry_function/pair_nn* <PATH>/lammps/src/
cp <PATH>/simple_nn/features/symmetry_function/symmetry_function.h <PATH>/lammps/src/

  1. Run setup.py
    check #115. (recommend setting up the SIMPLE_NN repository within a Conda virtual environment.)

  2. SIMPLE-NN test fail

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