Added basic bond function - Githubissues

cs481-ekh / s24-slice-n-dice

MIT License

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Added basic bond function #170

Closed BraydenThompson closed 5 months ago

BraydenThompson commented 5 months ago

Closes #153

Discussion

Added a function that gets the adjacency of the atoms in the .cube file, as well as the relevant positions within the graph for future plotting.

Testing

[ ] Run build.sh and make sure new dependencies install in .venv
[ ] Open up the notebook (make sure using the .venv Python kernel)
[ ] Execute the second cell, and make sure output for rhopol.cube matches the following screenshot.