The scripts in this directory are used to populate the reference_data directory and then generate source code from that data.

We strongly recommend testing in a git branch you can delete (these commands will create A LOT of files that you don't want to track)

1. Get the data. Try running (in the root of the repo):

   python3 -m venv venv
   source venv/bin/activate
   pip install -r utils/data_management/requirements.txt
   .github/scripts/download_reference_data.sh
   

2. Run generate_basis.py

   PYTHONPATH=/path/to/chemcache/utils \
   python3 generate_basis.py \
   -a /path/to/reference_data/physical_data \
   _bases src/chemcache/bases/