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 tutorial style example and add additional CI job to test it #27

Open jennyfothergill opened 3 years ago

jennyfothergill commented 3 years ago

The example in examples/simple_sim is out of date, I think instead of updating it we can replace it with a SWC style notebook tutorial

This would add jupyter lab, py3Dmol, etc to our container. I think this is worthwhile but don't want to bog down planckton as its primary use should still be as a template for spinning up jobs on a cluster.