cmelab / planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.

GNU General Public License v3.0

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Add notebook example #35

Closed jennyfothergill closed 2 years ago

jennyfothergill commented 3 years ago

fixes #27

[ ] need CI to check that the notebook is working
[ ] need to add markdown explanations

How should we handle the extra dependencies needed for visualizing/notebooks? I'm hesitant to add them to the container. I guess another container?

What all should the notebook demonstrate? Current ideas:

verify that the final density is the density we specify
demonstrate what e factor does

codecov[bot] commented 3 years ago

Codecov Report

Merging #35 (e9c71a9) into master (9062162) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##           master      #35   +/-   ##
=======================================
  Coverage   98.78%   98.78%           
=======================================
  Files           5        5           
  Lines         165      165           
=======================================
  Hits          163      163           
  Misses          2        2

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chrisjonesBSU commented 2 years ago

Closing since this is outdated with the upcoming change to hoomd3. I'll keep the issue open