[cctbxbb] Python 3.12 release schedule

Luc Bourhis luc_j_bourhis at mac.com
Fri Mar 15 10:12:39 PDT 2024


Hi Billy,

I apologise for my very late response: I got a nasty cold and then I got swamped by work when I came back.

> Thanks! Which package are you using? cctbx is cctbx-base plus some additional dependencies (mainly, wxPython, pyside2, and ipython). If you do not need those dependencies (or want to manually specify extra dependencies), then cctbx-base should be the one to use. 

We are using cctbx. We should really be using cctbx-base then. We just went for the obvious name without giving much thought to it!

> I guess we can strip out some more dependencies for a cctbx-light. The package recipes are in cctbx-base-feedstock, and I can add a cctbx-light package as an additional output that has fewer dependencies. The cctbx package is an output in the meta.yaml file that adds extra dependencies to cctbx-base. So things like reportlab and biopython or even matplotlib could be removed for cctbx-light.
> 
> Or do you mean to remove certain modules from cctbx-base for cctbx-light? That would be possible, but I could probably do it in the second half of this year. I'm already building all of Phenix as a giant conda package and I've been splitting parts of it off into smaller packages to help with making the builds more manageable on Azure (e.g. chem_data is 7 GB and does not need to be in every platform package since it's platform independent).

I had in mind the former. Precisely the —builder=cctbx-light option. 

> By the way, what were the problems you experienced?

Actually, it turns out the cctbx was not the root cause. We thought it was because removing it from the conda .yml spec made the resulting environment work. But eventually we have found out that the root cause was that we mixed the default and conda-forge channels. Using only conda-forge works with the cctbx.

So I am afraid, sorry for the noise! But that triggered a useful discussion, at least from our point of view, so there is that!

Thanks again for your time,

Best wishes,

Luc

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