[cctbxbb] Python 3.11

Wed Nov 30 01:46:21 PST 2022

Hi Billy,

thanks, very useful. I will give it a go then.

Best wishes,

Luc

> On 29 Nov 2022, at 19:50, Billy Poon <bkpoon at lbl.gov> wrote:
> 
> The scripts are in the feedstock repositories.
> 
> The official conda-forge repository is here.
> https://github.com/conda-forge/cctbx-base-feedstock <https://github.com/conda-forge/cctbx-base-feedstock>
> 
> The nightly builds are here, but it is essentially the same as the conda-forge one.
> https://github.com/cctbx/nightly-feedstock <https://github.com/cctbx/nightly-feedstock>
> 
> The scripts for building are in the scripts/build.sh (linux and macOS) and scripts/bld.bat (Windows). It's basically using bootstrap for building and the installation into $PREFIX is done with a separate script (libtbx/auto_build/conda_build/install_build.py).
> 
> The conda-forge infrastructure sets up the Python environments and packaging.
> 
> --
> Billy K. Poon
> Research Scientist, Molecular Biophysics and Integrated Bioimaging
> Lawrence Berkeley National Laboratory
> 1 Cyclotron Road, M/S 33R0345
> Berkeley, CA 94720
> Fax: (510) 486-5909
> Web: https://phenix-online.org <https://phenix-online.org/>
> 
> On Tue, Nov 29, 2022 at 10:43 AM Luc Bourhis <luc_j_bourhis at mac.com <mailto:luc_j_bourhis at mac.com>> wrote:
> I mean how to build the conda package.
> 
>> On 29 Nov 2022, at 19:10, Billy Poon <bkpoon at lbl.gov <mailto:bkpoon at lbl.gov>> wrote:
>> 
>> Do you mean to build the conda package or how to build with Python 3.11? I am in the process of adding Python 3.11 environments to the cctbx CI so that each commit will also be tested on Python 3.11. Once you have a Python 3.11 environment, the normal bootstrap.py process can be used for building.
>> 
>> --
>> Billy K. Poon
>> Research Scientist, Molecular Biophysics and Integrated Bioimaging
>> Lawrence Berkeley National Laboratory
>> 1 Cyclotron Road, M/S 33R0345
>> Berkeley, CA 94720
>> Fax: (510) 486-5909
>> Web: https://phenix-online.org <https://phenix-online.org/>
>> 
>> On Tue, Nov 29, 2022 at 10:04 AM Luc Bourhis <luc_j_bourhis at mac.com <mailto:luc_j_bourhis at mac.com>> wrote:
>> Hi Billy, hi Graeme,
>> 
>> thanks. Great news! I will start testing. We use the conda distro at Bruker: are the steps to build it documented somewhere? It would be easier that way but no big deal, I can put the cctbx by hand in our environment for testing.
>> 
>> Best wishes,
>> 
>> Luc
>> 
>> 
>>> On 29 Nov 2022, at 18:22, Billy Poon <bkpoon at lbl.gov <mailto:bkpoon at lbl.gov>> wrote:
>>> 
>>> Hi Luc,
>>> 
>>> There are nightly Python 3.11 builds on the cctbx-nightly channel. They were started in early November. You can test it in a new environment with
>>> 
>>> conda create -n my_env -c cctbx-nightly -c conda-forge python=3.11 cctbx-base
>>> 
>>> All the tests that are run nightly should pass (last checked on Nov 19). I just started a new test here (https://dev.azure.com/cctbx-release/cctbx/_build/results?buildId=5107&view=results <https://dev.azure.com/cctbx-release/cctbx/_build/results?buildId=5107&view=results>). I will update the generally nightly tests once the Python 3.11 migrator hits the conda-forge package so that both the official conda-forge package and the nightly builds are tested nightly.
>>> 
>>> The smtbx tests are passing, but let me know if you find something wrong. Thanks!
>>> 
>>> --
>>> Billy K. Poon
>>> Research Scientist, Molecular Biophysics and Integrated Bioimaging
>>> Lawrence Berkeley National Laboratory
>>> 1 Cyclotron Road, M/S 33R0345
>>> Berkeley, CA 94720
>>> Fax: (510) 486-5909
>>> Web: https://phenix-online.org <https://phenix-online.org/>
>>> 
>>> On Tue, Nov 29, 2022 at 9:00 AM Winter, Graeme (DLSLtd,RAL,LSCI) <Graeme.Winter at diamond.ac.uk <mailto:Graeme.Winter at diamond.ac.uk>> wrote:
>>> I think in DIALS land it is on our to-do but not this side of the new year
>>> 
>>> I can’t remember if we have test builds going...
>>> 
>>> All the best Graeme
>>> 
>>> > On 29 Nov 2022, at 13:59, Luc Bourhis <luc_j_bourhis at mac.com <mailto:luc_j_bourhis at mac.com>> wrote:
>>> > 
>>> > Hi,
>>> > 
>>> > may I enquire about the time table for Python 3.11 compatibility? We are planning to move to it as soon as possible at Bruker, hence my question.
>>> > 
>>> > Best wishes,
>>> > 
>>> > Luc Bourhis
>>> > 
>>> > 
>>> > 
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