Add PEP 723 support for SuiteSparse and SUNDIALS installation script

[AlessioBugetti]

Description

Introduce a TOML-style comment block at the top of the install_KLU_Sundials.py script. This block contains essential metadata, including the required Python version and a list of dependencies. This addition aligns the script with the PEP 723 guidelines, enhancing readability and portability for script runners and developers.

The metadata includes:

• The Python version requirement (<=3.9)
• Dependencies required for the script (wget, cmake)
• Additional information like the repository and documentation links

This enhancement facilitates easier script sharing and collaboration, providing a standardized way to specify and access script dependencies and supported Python versions. It also lays the groundwork for potential future tooling that could automate environment setup and dependency installation.

Refer to PEP 723 for more details on this format.

Fixes #3647

Type of change

Please add a line in the relevant section of CHANGELOG.md to document the change (include PR #) - note reverse order of PR #s. If necessary, also add to the list of breaking changes.

• New feature (non-breaking change which adds functionality)
• Optimization (back-end change that speeds up the code)
• Bug fix (non-breaking change which fixes an issue)

Key checklist:

• No style issues: $ pre-commit run (or $ nox -s pre-commit) (see CONTRIBUTING.md for how to set this up to run automatically when committing locally, in just two lines of code)
• All tests pass: $ python run-tests.py --all (or $ nox -s tests)
• The documentation builds: $ python run-tests.py --doctest (or $ nox -s doctests)

You can run integration tests, unit tests, and doctests together at once, using $ python run-tests.py --quick (or $ nox -s quick).

Further checks:

• Code is commented, particularly in hard-to-understand areas
• Tests added that prove fix is effective or that feature works

[agriyakhetarpal]

Hi @AlessioBugetti, thanks for adding the configuration as requested in the issue. The only reason I'm holding off on merging this is highlighted by its priority – there's this discussion that the PEP is being updated through and I am not following up enough on where it is heading, which just means that we'll need to make further changes as and when this gets finalised and Python tooling adapts accordingly.

My suggestion is that we should wait until Q2 2024 and see what the scenario is, because currently without a mechanism for an isolated, automated installation of the dependencies table – the PEP doesn't handle much of the use case I am referring to (there have been script runners that work with curl -L <URL> | python3 before such as those for installing PDM and Poetry, but IIRC both of those options have been deprecated and removed from the codebases of both of those projects).

We can either keep this PR as a draft for now, re-create this PR at a different time, or merge it and make changes later at a different time. I don't have an opinion on any of the three scenarios.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (64681dd) 99.59% compared to head (79f9316) 99.59%.

Additional details and impacted files

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##           develop    #3716   +/-   ##
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  Coverage    99.59%   99.59%           
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  Files          258      258           
  Lines        20796    20796           
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  Hits         20711    20711           
  Misses          85       85           

☔ View full report in Codecov by Sentry.
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[AlessioBugetti]

Hi @AlessioBugetti, thanks for adding the configuration as requested in the issue. The only reason I'm holding off on merging this is highlighted by its priority – there's this discussion that the PEP is being updated through and I am not following up enough on where it is heading, which just means that we'll need to make further changes as and when this gets finalised and Python tooling adapts accordingly.

My suggestion is that we should wait until Q2 2024 and see what the scenario is, because currently without a mechanism for an isolated, automated installation of the dependencies table – the PEP doesn't handle much of the use case I am referring to (there have been script runners that work with curl -L <URL> | python3 before such as those for installing PDM and Poetry, but IIRC both of those options have been deprecated and removed from the codebases of both of those projects).

We can either keep this PR as a draft for now, re-create this PR at a different time, or merge it and make changes later at a different time. I don't have an opinion on any of the three scenarios.

Hi @agriyakhetarpal ,

Thank you for your feedback and for considering the changes I've proposed. I understand the concerns regarding the evolving nature of PEP 723.

Given the situation, I'm open to any of the suggested approaches regarding the PR. If keeping the PR as a draft is the preferred method for now, I'm happy to monitor the progress and update it as needed when Q2 2024 approaches. Alternatively, if you think it's better to merge now and revise later, or to close and re-open the PR at a later date, I'm flexible and willing to assist in whichever way is most beneficial for the project.

From my viewpoint, I believe that merging the PR now would be beneficial. The addition of metadata to install_KLU_Sundials.py simplifies its comprehension and usage. Proceeding with the merge at this point could provide immediate benefits to current users and developers, even as we continue to monitor and adapt to the future developments in PEP 723 and related tooling.

[agriyakhetarpal]

Agreed, I am happy to merge even with the limited functionality that the dependencies table currently provides. Although I will keep the corresponding issue open so that we can get back to it later – I shall tag you there sometime, feel free to work on it further if you will still be available.

[agriyakhetarpal]

Thanks, @AlessioBugetti! @all-contributors please add @AlessioBugetti for infra

[arjxn-py]

Thanks @AlessioBugetti, looks good.
I'm in favour of merging this PR as is and further continue with the changes later in Q2 2024.
Edit: commenting again to add you for infra 🙂

[arjxn-py]

@all-contributors please add @AlessioBugetti for infra

[allcontributors]

@arjxn-py

I've put up a pull request to add @AlessioBugetti! 🎉

[agriyakhetarpal]

TIL that the all-contributors requires a separate comment for this functionality, thanks @arjxn-py.

[agriyakhetarpal]

Hi, @AlessioBugetti – I have posted about potential revisions to PEP 723 in #3647 (comment). If you're interested, feel free to take that up!