manually set version to current MDA release 2.10.0

[orbeckst]

Related to #141

Changes made in this Pull Request:

• manually set the version to the current MDAnalysis release (2.10.0)

PR Checklist

• Tests?
• Docs?
• CHANGELOG.md updated?
• AUTHORS.md updated?
• Issue raised/referenced?

[ojeda-e]

I looked for more details here, and definitely the quotes for mda version is not the root of the problem. It traces back to the file docs/scripts/generate_cookiecutter_cli.py and the shutil.copytree in it:

cookiecutter-mdakit/docs/scripts/generate_cookiecutter_cli.py

Lines 114 to 117 in 2856a05

	source_repo = os.path.join(tmpdir, self.repo_name)
	destination_repo = str(self.example_repo_path.resolve())
	shutil.rmtree(destination_repo, ignore_errors=True)
	shutil.copytree(source_repo, destination_repo)

As an attempt to find a reference, I checked and the generate_cookiecutter_cli.py -I didn't even know there was a CLI for this-. But the file doesn't exist in the modern version of the cookiecutter, so hard to tell without further details. I could offer to investigate this, although it may take me some time, fixing this is an issue/PR in itself IMO.

[orbeckst]

This script was added by us, see https://github.com/MDAnalysis/cookiecutter-mdakit/blame/main/docs/scripts/generate_cookiecutter_cli.py — @lilyminium to be precise. I don't know what these scripts are doing.

[ojeda-e]

After more investigation, I opened an issue with a detailed description of what I found:

• Docs: Sphinx build fails with FileNotFoundError in generate_cookiecutter_cli.py due to missing output directory #157

If there are no objections, I can work on this.

[orbeckst]

This PR does not really fix #141 but just changes the number to something somewhat more sensible in the meantime.

[orbeckst]

Ping @lilyminium @IAlibay @p-j-smith (cookiecutter team) — are you ok with at bumping the recorded/displayed version of the cookiecutter to the current MDA release? Or would you rather we remove it completely although I haven't looked where it plays a role and I probably won't be able to invest a lot of time into this PR.

[lilyminium]

Sorry for the delay, I was away on my honeymoon and couldn't figure out if GitHub had vacation settings! When we/I set this up we intended the cookiecutter to be versioned separately to MDA proper as we anticipated MDA being updated in accordance to new science/functionality and the cookiecutter to be updated in accordance to best practices in Python development, which moves a bit slower. Updating the cookiecutter every time the core library gets updated is a bit of additional work, whereas I think removing versioning largely keeps things the same, so I would vote for the latter over the former.

Is anything actively breaking at the moment from the version mismatch?

[lilyminium]

@ojeda-e I see you and @orbeckst resolved this already -- thank you both! -- but just for posterity, that script auto-generates this part of the documentation and actually runs a cookiecutter to ensure that the input/output options and tree are accurate:

[orbeckst]

Is anything actively breaking at the moment from the version mismatch?

I don't think so. It's just that the version number 0.1 is baked into the docs of every single MDAKit that uses it and it conveys no information (or is confusing because it may seem that nothing in the cookiecutter changed).

I am also not fully convinced that using the latest MDA version is particularly helpful, except in that we have an idea that it worked with it. For right now, I'll close the PR and we can decide on the issue #141 how to proceed.