Today, when I tried to perform a molecular dynamics calculation using ocpcalculator, I got the following error when defining the model.
RuntimeError: Failed to find the model ‘gemnet_t’. You may either use a model from the registry (one of ‘cgcnn’, ‘dimenet’ or ‘dimenetplusplus’) or provide the full import path to the model (e.g., ‘ocpmodels. models.dimenet_plus_plus.DimeNetPlusPlusWrap’).
Looking at git-hub, there seems to have been a small change recently, is that the effect?
We haven’t made any recent changes to GemNet-dT or OCPCalculator. With the checkpoint downloaded from here, the following lines should work:
from ocpmodels.common.relaxation.ase_utils import OCPCalculator
calc = OCPCalculator(checkpoint="gemnet_t_direct_h512_all.pt")
Maybe retry with the latest changes from the main branch of the ocp repo: GitHub - Open-Catalyst-Project/ocp: https://opencatalystproject.org/. And if the error persists, please send us a copy of your conda environment (conda list) and the code you’re trying to run.