search

rmcgibbo / openmm-cmd

OpenMM Command Line Application
7 stars 3 forks source link

Integrate this into openmm org? #35

Open jchodera opened 4 years ago

jchodera commented 4 years ago

@rmcgibbo @peastman: If this is no longer being actively developed, what would you think about moving this to the http://github.com/openmm org, with the hope that we could eventually get developer resources to maintain it (or integrate it with OpenMM directly)? There is a good possibility we will be able to get funding for OpenMM in the near future.

Also, I note that there is an openmm PyPI package: https://pypi.org/project/openmm/

Would it be OK to turn over the keys to that in case we figure out how to build a pip-installable OpenMM at some point?

rmcgibbo commented 4 years ago

Sorry for the delayed response (vacation).

Sure. I'm happy to transfer ownership of this repository to a different organization.

It's a little awkward that this is the "openmm" on pypi, rather than the actual OpenMM toolkit.

@peastman: I made you an owner of the "OpenMM" on pypi, and I think you're a "collaborator" on the github project here so you should have the authority to transfer the github repo to another organization and/or rename it. Feel free to do whatever you think is appropriate without my involvement.

jchodera commented 4 years ago

@rmcgibbo Thanks!

If we ever figure out how to build pypi wheels for OpenMM that include GPU support, we might consider replacing the openmm pypi packages with it, since this would allow us to deploy OpenMM easily in google colab and other online Jupyter notebooks to help with educational materials.

jchodera commented 4 years ago

(We could find a new home for openmm-cmd on pypi that better reflects the distinction between the two packages!)

leeping commented 4 years ago

I agree it would be great for the openmm org to take ownership of this and for it to be maintained (perhaps becoming part of OpenMM) in the future! :)

On Thu, Jul 23, 2020 at 10:21 AM John Chodera notifications@github.com wrote:

(We could find a new home for openmm-cmd on pypi that better reflects the distinction between the two packages!)

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/rmcgibbo/openmm-cmd/issues/35#issuecomment-663130917, or unsubscribe https://github.com/notifications/unsubscribe-auth/AAK76GGCSAVGDHIWFCEOVBTR5BWRLANCNFSM4PAJQMPA .