SIMPLE_NN Tutorial

Environment

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

Installation issues

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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/

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

3. SIMPLE-NN test fail

editing..