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conda-forge / rdkit-feedstock

A conda-smithy repository for rdkit.
BSD 3-Clause "New" or "Revised" License
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python 3.12 builds reference python 3.10 in the RDKit cmake configuration #170

Open greglandrum opened 4 weeks ago

greglandrum commented 4 weeks ago

Solution to issue cannot be found in the documentation.

Issue

Here's a demonstration of the problem:

(rdkit_distbug) glandrum@stoat:/tmp$ grep INTERFACE_INCLUDE_DIRECTORIES /home/glandrum/mambaforge/envs/rdkit_distbug/lib/cmake/rdkit/rdkit-targets.cmake 
  INTERFACE_INCLUDE_DIRECTORIES "/home/glandrum/mambaforge/envs/rdkit_distbug/include/python3.10;/home/glandrum/mambaforge/envs/rdkit_distbug/lib/python3.10/site-packages/numpy/_core/include;${_IMPORT_PREFIX}/include/rdkit;/home/glandrum/mambaforge/envs/rdkit_distbug/include"
  INTERFACE_INCLUDE_DIRECTORIES "/home/glandrum/mambaforge/envs/rdkit_distbug/include/freetype2"
(rdkit_distbug) glandrum@stoat:/tmp$ conda list -n rdkit_distbug rdkit
# packages in environment at /home/glandrum/mambaforge/envs/rdkit_distbug:
#
# Name                    Version                   Build  Channel
librdkit                  2024.03.5            h79cfef2_3    conda-forge
rdkit                     2024.03.5       py312h7b4b7d0_3    conda-forge

Here's the first build of v2024.03.5:

(rdkit_distbug) glandrum@stoat:/tmp$ grep INTERFACE_INCLUDE_DIRECTORIES /home/glandrum/mambaforge/envs/py312_rdkit/lib/cmake/rdkit/rdkit-targets.cmake 
  INTERFACE_INCLUDE_DIRECTORIES "/home/glandrum/mambaforge/envs/py312_rdkit/include/python3.12;/home/glandrum/mambaforge/envs/py312_rdkit/lib/python3.12/site-packages/numpy/_core/include;${_IMPORT_PREFIX}/include/rdkit;/home/glandrum/mambaforge/envs/py312_rdkit/include"
  INTERFACE_INCLUDE_DIRECTORIES "/home/glandrum/mambaforge/envs/py312_rdkit/include/freetype2"
(rdkit_distbug) glandrum@stoat:/tmp$ conda list -n py312_rdkit rdkit
# packages in environment at /home/glandrum/mambaforge/envs/py312_rdkit:
#
# Name                    Version                   Build  Channel
rdkit                     2024.03.5       py312hf6fb7c8_0    conda-forge

That one looks ok

I will try and track down which build this started with in order to help figure out what happened.

Installed packages

see above

Environment info

see above
greglandrum commented 4 weeks ago

Ok, that was easy. The first problematic build on linux is py312h7b4b7d0_1 That was done on July 24, so it was PR #158 :

skearnes commented 4 weeks ago

I'm AFK until Wednesday but I'll take a look when I get back.

On Fri, Aug 16, 2024, 7:32 AM Greg Landrum @.***> wrote:

Ok, that was easy. The first problematic build on linux is py312h7b4b7d0_1 That was done on July 24, so it was PR #158 https://github.com/conda-forge/rdkit-feedstock/pull/158 :

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greglandrum commented 4 weeks ago

Ah... I think I have this figured out: rdkit-targets.cmake is part of the librdkit deliverable, and that doesn't have a python version associated with it. Currently there are things in that package that do have a python version dependency though

It doesn't feel right to have the python dependency in librdkit, so I'm going to see if this is something we can fix upstream

skearnes commented 2 weeks ago

Should this approach for fixing this be removing anything python-related from librdkit as opposed to bringing in python-specific things? The base build itself should respect the python version; maybe we have to fix that instead?