search

ZimmermanGroup / py-conformational-sampling

MIT License
8 stars 1 forks source link

Visualize what this package can do #20

Open MarcSkovMadsen opened 1 year ago

MarcSkovMadsen commented 1 year ago

Hi

Thanks for using the panel-chemistry package.

Request

Add a .mp4 or .gif video to your readme to illustrate what this project provides

Motivation

I was just checking out how panel-chemistry was used and came across your project. I hoped I could see how you are using panel-chemistry from the README. But I cannot.

I'm just curious and then I could use a video for promoting the panel-chemistry package if it was ok?

joshkamm commented 1 year ago

@MarcSkovMadsen (sorry forgot to tag earlier) thanks for reaching out. This repo is a workflow I'm still in the early stages of custom building for use in a collaboration so it doesn't feel like there's much in terms of stable features to demonstrate in a video yet. I've really appreciated your panel-chemistry package though so I'd be happy to give a bit of detail on how I use it and what I've found helpful.

I've actually been playing around with interactive panel dashboards and linking plots together sporadically the past couple years. When I came across your panel-chemistry library about a year ago I identified it as a missing piece making it accessible to use panel to link holoviews plots together with nglview. I've been testing that out informally in a couple different contexts the past year. Basically when I have a set of molecular structures I use hvplot to graph them by some parameter(s) I'm interested in (e.g. energy) and when a data point is clicked I use your NGLViewer class to display the corresponding molecular structure next to the plot.

Where I use panel-chemistry in this project is https://github.com/ZimmermanGroup/py-conformational-sampling/blob/main/src/conformational_sampling/visualization.py . It's a simple panel dashboard I put together to interactively analyze the output I get when testing the workflow. I haven't cleaned it up or documented it yet but here's a screenshot:

Not sure how soon I'll get to cleaning this up but if I do I'll also need to learn how to make videos of screen recordings since I haven't done that before. Do you have a recommendation of what to use for capturing screen recording -> mp4/gif?