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fixing ci pipeline for python3.9 and python3.13 #435

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Merged
merged 8 commits into from
Apr 5, 2025

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ye11owSub
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@ye11owSub ye11owSub commented Feb 20, 2025

изображение

@ye11owSub ye11owSub changed the title fixing ci pipeline fixing ci pipeline for python3.13 Feb 20, 2025
@ye11owSub ye11owSub changed the title fixing ci pipeline for python3.13 WIP: fixing ci pipeline for python3.13 Feb 20, 2025
@ye11owSub ye11owSub force-pushed the fixing_ci branch 15 times, most recently from a29d066 to 1558afc Compare February 21, 2025 20:30
@ye11owSub ye11owSub changed the title WIP: fixing ci pipeline for python3.13 fixing ci pipeline for python3.13 Feb 21, 2025
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ye11owSub commented Feb 21, 2025

Hey @JarrettSJohnson !
I think you might be interested in this PR

@ye11owSub ye11owSub force-pushed the fixing_ci branch 4 times, most recently from 80a4b56 to 5a67203 Compare February 22, 2025 23:52
@ye11owSub ye11owSub force-pushed the fixing_ci branch 13 times, most recently from 4a178d5 to 979cc02 Compare February 28, 2025 11:57
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Looks good overall. Thanks for the major effort here; I've never been a fan of trying to wrangle conda with CI.

The only major feedback I have for this is the mixing of conda-forge and PyPI packages--which I remember is generally not recommended. However, if it's for CI purposes, I don't really care too much, but I don't feel comfortable suggesting that to our users. Ideally I would like conda-forge to recognize pyproject.toml files: https://github.com/conda/conda/issues/12462 . This seems possible with pixi, and I've been thinking about making a switch to it.

pyproject.toml Outdated
"numpy>=2.0",
]

[build-system]
build-backend = "backend"
backend-path = ["_custom_build"]
requires = [
"cmake>=3.30.5",
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I think cmake>=3.13 is sufficient since that is what's required in the CMakeLists.txt

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fixed

python=${{ matrix.python-version }} `
pip `
catch2=2.13.3 `
cxx-compiler `
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Probably correct, but what caused this to be needed now?

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I was sure that the windows image doesn't have a gcc compiler.
I removed this line, everything worked out correctly

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@JarrettSJohnson, thank you for your review!

I really want to remove conda from the CI and make everything similar to the Ubuntu version. However, I think it would be better to do this via CmakeList.txt. I plan to do this later, in a different PR

@JarrettSJohnson JarrettSJohnson dismissed their stale review March 20, 2025 10:29

Sorry, accident. Wanted to just comment. I will approve after I get a chance to test a couple of things first.

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@JarrettSJohnson, thank you for your review!

I really want to remove conda from the CI and make everything similar to the Ubuntu version. However, I think it would be better to do this via CmakeList.txt. I plan to do this later, in a different PR

Can I ask the motivation for wanting to remove conda from the CI? A lot of users tend to use conda (since it's heavily used in the scientific community) and PyMOL developers develop with conda environments. Moreover, we author conda recipes and deploy optional dependencies for Open-Source PyMOL to our conda channel. Incentive PyMOL has hard requirements on conda packages too, so the use of conda in CI here, I feel, is pretty natural compared to alternatives.

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Can I ask the motivation for wanting to remove conda from the CI? A lot of users tend to use conda (since it's heavily used in the scientific community) and PyMOL developers develop with conda environments. Moreover, we author conda recipes and deploy optional dependencies for Open-Source PyMOL to our conda channel. Incentive PyMOL has hard requirements on conda packages too, so the use of conda in CI here, I feel, is pretty natural compared to alternatives.

@JarrettSJohnson I would like to see the CI pipeline as simple and unified as possible across all platforms.
The installation via conda may be configured as the 4th ci step.

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@JarrettSJohnson jfyi:
If you share what you would like to test and the steps to take, I can then do so myself and provide you with proofs

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LGTM. Thanks.

@JarrettSJohnson JarrettSJohnson merged commit 17c6cbd into schrodinger:master Apr 5, 2025
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2 participants