Setup

if you want to run MACE-tutorial notebook, clone MACE-dev version from Nov 17 2023 (this might not be relevant now since we are running just the forward) #TO DO: should update to latest version and try

git clone https://github.com/ACEsuit/mace
git checkout ed2c3ba45a9e4f7d2f632967f02c114ec9e374f0
git status #just to verify the version

Testing with single water molecule (with and without pbc)

• Test notebook in 'mace/MACE_developer_hariharr.ipynb'
• Modified model files
  • 'models_hariharr_energy_ewald.py': main script with MACE and Ewald block
  • 'models_hariharr_dipole.py': dipole block for charges: discuss later