Make package available in conda

[RubenChM]

Hello there!

Would you guys mind if I make available mlcolvar in conda throught the Bioconda channel?

I would take care of all the process of making a new package and updating it.

Let me know if you have any doubts.

[luigibonati]

Hi Ruben,

Thanks a lot for reaching out and for offering to help, we really appreciate it!

We recently noticed that PyTorch doesn’t officially support conda installations anymore, so we are a bit unsure being it a core dependency? What do you think about this from your perspective?

Also, would it be possible to set up some kind of automatic deployment (e.g., triggered when a new version is released on pip)? We’d like to avoid ending up in a situation where, if conda support becomes difficult to maintain, an outdated version remains available there.

@andrrizzi what do you think?

Thanks again for the initiative!

[RubenChM]

As far as I know, they deprecated the -c pytorch channel so they do not have to make all the different build for all the types of systems, and now all that pipeline is done with conda-forge. The package is still being maintained, I don't know if by them or by the conda-forge community.

To manage new versions is pretty easy as it automatically create a PR like this and you just have to check the dependencies has not changed.