[WIP] Workflow for ONA #28
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rmatsum836
requested changes
May 18, 2020
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This is a nice start, thanks for your contribution! I just made a few minor edits to the markdown. You can pull these changes by running git pull your_remote lammps_ona. Whenever you push a Jupyter Notebook to GitHub, I recommend clearing the output.
Keep us updated in terms of running the simulation and validation.
lammps_ona/Untitled.ipynb
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I would rename the notebook to something other than Untitled, like lammps_ona.ipynb.
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A work in progress for the workflow of mbuild_ONA model. Currently we don't have the part where we actually carry out the simulation in lammps and validate the simulation results. Since the scale on which we run our simulation is not achievable at all in a jupyter notebook, I will talk to Phillip (who actually runs the ONA project in our lab) for what a good way to validate the simulation will be.