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CCBatIIT / Bridgeport

Code for the preparation and running of OpenMM Simulations with the Open Force Field (Requires Python 3.9)
MIT License
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Jupyter Notebook Errors #20

Open aimankhan131 opened 3 days ago

aimankhan131 commented 3 days ago

Hi, I encountered several errors while running a Jupyter notebook attached below. image image image Also after that, I tried to submit a job with the JSON . files that you (David) sent me via Discord, and after running their jobs, I still got an error for analogue (Error = E2) and for crystal as well (Error = E1). E 1 E 2

Thankyou.

davidcooper7 commented 2 days ago

Most of these issues look like user error. This can be easily remedied by restarting your kernel when using the notebook.

Also, please provide adequate input files to reproduce these issues for better assistance. See #17

For a tutorial please visit https://youtu.be/9fXNMXbbLtM

davidcooper7 commented 2 days ago

This error is caused because the input files do not exist. We need to add assertions that input files are present.