mosdef-hub / mbuild-examples Goto Github PK

I have a few topics I would like some input on:

1. I would like these examples removed from the main repo but it to still be tested with these examples in CI as a separate build in AZP. This would allow us to maintain some higher-level testing while removing some maintenance burden in the main repo.

2. I would also like these run independently as cron jobs, probably once daily.

3. Should this repo be distributed as a package? For testing purposes, I think we can just clone and run a script to execute all notebooks. I could see benefits to distributing it on pip and/or anaconda but it's not really a package/library/stand-alone software.

4. How aggressive can we be in removing examples from the main repo? I would like them out sooner than later, but maybe we should have a deprecation period.

5. Should these examples be distributed as scripts, notebooks, or both? My vote is for notebooks only. It looks like these were originally scripts but mirrored into notebooks a few years ago (mosdef-hub/mbuild@bcd98ac)

6. Should we mirror this process in foyer? I see envision foyer examples to be comparatively light, and there is also some example-like documentation (https://github.com/mosdef-hub/forcefield_template, https://github.com/mosdef-hub/foyer_tutorials). The examples we currently have are pretty sparse (https://github.com/mosdef-hub/foyer/tree/90acba0d5ebb9df248eccf58b783d1e29bc6b57a/foyer/examples / https://github.com/mosdef-hub/foyer/tree/90acba0d5ebb9df248eccf58b783d1e29bc6b57a/examples)