This repository contains all of our codes to generate MB-nrg potential energy functions (1B, 2B, 3B):

1. Training set generator consisting of
   • Configuration generator
   • QM MB energy calculator
2. Potential energy function generator consisting of
   • Code to generate polynomials functions
   • Fitting codes

generate_1b_fitcode.py is a single script that executes all the steps of polynomial fitting.

First create a folder, as an example see the B1F4 folder in the repository. Inside this folder, create a configuration file config.ini that contains all the configuration options. See for example B1F4/config.ini.

Then we assume that all of the tools in this repository will be installed and available in the path. Currently we do not install them so we modify the path by running:

source set_path.sh

Finally we can run the script:

cd B1F4
python ../generate_1b_fitcode.py config.ini

If there are problems with the libraries:

1. Make sure you are running python3
2. Remove all python path libraries by doing export PYTHONPATH=