README.md

(incomplete) UI for PySCF

• with streamlit installed, to run locally, run streamlit run stream.py
• test.py is for testing changes before changing stream.py
• put precomputed molecules in the precomputed_molecules folder
  • must end with .geom.txt and be formatted the same as the other files

Full Steps

1. make python environment (if not already created): python -m venv venv
2. activate environment: source venv/bin/activate
3. install dependencies (if not already installed): pip install -r requirements.txt
4. run app: streamlit run stream.py
5. open link printed in terminal in web browser and use it!

Dependencies:

• in requirements.txt
• main ones
  • pyscf
  • rdkit
  • streamlit
  • altair
  • pandas
  • numpy
  • matplotlib
  • py3Dmol