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learningmatter-mit / NeuralForceField

Neural Network Force Field based on PyTorch
MIT License
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Missing c6ab.npy #16

Closed sli259 closed 1 year ago

sli259 commented 1 year ago

I am trying to run the tutorial but keep getting this error:

from nff.train import Trainer, get_trainer, get_model, load_model, loss, hooks, metrics, evaluate

FileNotFoundError: [Errno 2] No such file or directory: '~/miniconda3/envs/nff/lib/python3.8/site-packages/nff/utils/table_data/c6ab.npy'

Can you let me know how to fix this?

simonaxelrod commented 1 year ago

Hey @sli259 - can you try cloning the repo and putting it in your Python path, instead of pip installing it? That should fix the issue (I still haven't figured out how to make this work with pip)

gridley commented 1 year ago

I have a fix for this that I'm going to make a PR for now!

simonaxelrod commented 1 year ago

Thank you! I struggled with it for a while and couldn't figure out how to fix it