single_point_energy.ipynb: No module named 'ase'

isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

MIT License

146 stars 32 forks source link

single_point_energy.ipynb: No module named 'ase' #74

Open nadiahfl opened 5 months ago

nadiahfl commented 5 months ago

Describe the bug When trying the single_point_energy.ipynb, module not found error (No module named 'ase') was encountered at the line below: from Auto3D.SPE import calc_spe.

To Reproduce Steps to reproduce the behavior: run the single_point_energy.ipynb

System information:

Operating System:
- Auto3D version: 2.2.9
- Python version:3.9.7
- RDKit version:2023.09.4
- PyTorch version:2.1.0

LiuCMU commented 5 months ago

Thanks for the feedback! Could you try to install the ase library by running pip install --upgrade --user ase in your command line? Interestingly, I thought ase is not needed for single point energy calculation. I will look into this it.