Creating development environment with pip & virtualenv - multiple pull requests

[pranayrauni]

This issue is raised to create development environment with pip & virtualenv smoothly.

• On page: https://userguide.mdanalysis.org/stable/contributing_code.html#working-with-mdanalysis-docs

Issues:

• There is no bin folder/file in virtual environment directory my-project-env . Scripts folder is there. So to activate virtual environment the command should be like this source myproject-env/Scripts/activate

• Adding source /usr/local/bin/virtualenvwrapper.sh in bashrc or bash_profile gives error.

• Error while generating docs with sphinx because of older version of sphinx.

Req:

• MDAnalysis as mda version: 2.2.0-dev0
• Python version: 3.10.0
• OS: Windows

[aditi2906]

On my experience of installing MDAnalysis,I had opted the method of creating a .env folder in my locally cloned repo. There on any command either for activating the environment or running operating jupyter-notebook using virtual environment was running smoothly. As for sphinx is concerned, update it to any version equivalent or above 2.0.1. It worked for me!

[IAlibay]

If anything this is a userguide issue so I'm migrating this to that repository.

[lilyminium]

Thanks for raising this issue, @pranayrauni. I'd really rather store some environment files in MDAnalysis instead of continuing to update a morass of dependencies in the user guide. @IAlibay it should be possible to add this as a GitHub Action in CI, right?

[IAlibay]

I'm not sure I want to replace our current dependency actions with an env file at this point (since we rely on modularity for some of the tests) - if that's what you're proposing.

[lilyminium]

No, like use CI to write environment files to the repo — I’ll try to mock something up over the weekend. That way at least it stays current with whatever works with CI.

On Apr 16, 2022, at 17:24, Irfan Alibay @.***> wrote:

 I'm not sure I want to replace our current dependency actions with an env file at this point (since we rely on modularity for some of the tests) - if that's what you're proposing.

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[IAlibay]

I see, yeah that's feasible, albeit possibly a bit messy.

[jandom]

@lilyminium could we close this one out? Seems inactive for about a year

[RMeli]

@jandom Thanks for looking at old issues. I also added a "close?" label as in the main repo in case you need it (but inactive is good too).

[jandom]

Great, sorry I wasn't aware – let's harmonize and call the label here 'close' as well, rather than inactive

[IAlibay]

I think this might be better to keep around for now. On the fly environment files are a doable thing, just needs a bit of thinking on how best to go about it really.