D4 dimers

Objective

• The repository provides code for optimizing -D3 and -D4 parameters with python3 using C++ dispersion functions
• Helper functions can be found in the src directory for constructing pandas dataframes for with -D4 C6's for monomers and dimers along with plotting results.

Installation

1. git clone --recursive git@github.com:Awallace3/d4_dimers
2. Recommended installation is to create a conda environment using the environment.yml file provided.

conda env create -f env.yml

3. Install CPP dispersion module pip install -e ./src/dispersion. If you only care about plotting results, you can stop here.
4. (Only for main.py) The DFTD4 binary must be compiled from this forked repository to acquire C6's and pass the pytests.

Usage

Plotting Code

• data is stored in ./plots/basis_study.pkl; however, the file size is quite large and fragmented into smaller files for storing in this repository.
• After creating a python environment above, run python3 plot.py to generate ./plots/basis_study.pkl and plot graphs shown in the manuscript.

Optimization Code

• The main.py python script is not meant to be statically used, but rather serve as a place to use the functions in the src directory.

Contact

If you want to use this codebase and would like assistance, please contact me via email at awallace43@gatech.edu