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learningmatter-mit / NeuralForceField

Neural Network Force Field based on PyTorch
MIT License
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fix issue #16 #17

Closed gridley closed 1 year ago

gridley commented 1 year ago

I found this does the trick for me. Would appreciate if someone else could test before merging.

simonaxelrod commented 1 year ago

Thanks for the fix, Gavin! I've tested it and found that everything works. But I also tested everything without the fix, and couldn't reproduce the error here. But in the past I was able to reproduce it. Maybe something has changed with the new version of pip or something?

gridley commented 1 year ago

It might be that the data file is already installed on your system somewhere after running with this. Without the fix, did you fully uninstall every instance of nff?

simonaxelrod commented 1 year ago

I'm pretty sure I did. But it's possible I missed something. In any event, if it works for you and doesn't cause any problems on my end, then let's merge it. Thanks again!