Open nadiahfl opened 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.
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: