Dear developer, I run the 08_reactive_md.ipynb, there have a wrong message about "barriers", where can I find the packages?

learningmatter-mit / NeuralForceField

Neural Network Force Field based on PyTorch

MIT License

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Dear developer, I run the 08_reactive_md.ipynb, there have a wrong message about "barriers", where can I find the packages? #18

Closed Eipgen closed 1 year ago

Eipgen commented 1 year ago

https://github.com/learningmatter-mit/NeuralForceField/blob/a69b5fc9ac5a18225d099c2b09bdd6edd8821deb/nff/reactive_tools/ev_following.py#L7

simonaxelrod commented 1 year ago

Hi Jin,

Thanks for your interest! This commit should fix the issue. It was looking for barriers, which is a sub-directory in the azo_barriers repo. If your work requires the hessian_and_modes function, then you can clone the azo barriers repo and put it in your python path. Otherwise, the new commit should catch the import error and skip the import.

Let me know if this fixes the issue!

SImon

Eipgen commented 1 year ago

Thank you, Developer. Now the code call run OK.