README

  Young-Jae Choi, POSTECH, Korea, Rep. of.
  Inquiries: https://github.com/ssrokyz/RAG/discussions

Note) " >> ABC " means running the command "ABC" via bash command line.
      " }} ABC " means a line in python scripts.

If you need some theoretical stuff, check our report below.
[1] Young-Jae Choi and Seung-Hoon Jhi, Efficient Training of Machine Learning Potentials by a Randomized Atomic-System Generator. J. Phys. Chem. B 124, 8704-8710 (2020).
Please cite the paper above, when your work is somewhat related to our work.

>>>>>>>>>>>>>>>>>>>>>> Getting RAG <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

1. You must install all prerequisites below.
   prerequisite: numpy, ase
   For example,
   >> pip install --user numpy ase

2. You can clone the RAG repository by,
   >> git clone https://github.com/ssrokyz/RAG.git

>>>>>>>>>>>>>>>>>>>>>> WITHOUT INSTALLATION <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

3-1. Just copy the RAG.py script into the task folder, for example,
     >> cd RAG
     >> cp RAG.py example/
     >> cd example/
     Then import RAG by including a line in the job script,
     }} from RAG import random_atoms_gen as rag

or alternatively,
>>>>>>>>>>>>>>>>>>>>>> WITH INSTALLATION (optional) <<<<<<<<<<<<<<<<<<<<<<

3-2. If you copy current directory to python library folder, for example,
     >> cp -r RAG/ $HOME/.local/lib/python3.6/site-packages/
     Now, you can import RAG by, like,
     }} from RAG.RAG import random_atoms_gen as rag

>>>>>>>>>>>>>>>>>>>>>> RUN <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

4. Run the job script, for example,
   >> python make-RAG-structures.py