NequIPCalculator problem

[7radians]

Hi, I'm trying do some analysis on the trained Nequip model in Python and need an ASE calculator. from nequip.ase import NequIPCalculator gives me "no module nequip.ase exists". Whileimport nequip works fine. I found that the ASE integration page in the Nequip docs is empty. Would you be able to point me in the right direction please?

[DavidW99]

Hi, Maria
You may find an example to use nequip calculator at (#115). If import nequip works, so should from nequip.ase import NequIPCalculator. Could you double check if you have loaded the same Python environment for using these two commands?

[7radians]

Thank you for your reply! Yes, I run these two lines from the same python virtual environment. But you somehow solved my problem. I installed nequip on my base environment and from nequip.ase import NequIPCalculator now runs just fine. Thanks a lot