Roadmap for Pixi

Development
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I’ve been chatting with @matterhorn103 about using pixi (Getting Started - Pixi by prefix.dev) for plugin management. The bonus as discussed in a previous thread is that pixi handles both PyPI and conda-forge packages.

Here’s a rough draft of what I’d like to do:

  • include pixi in the Windows and Mac build “bundles” (presumably also with AppImage and Flatpak)
  • on launch if pixi isn’t installed (e.g., Linux, FreeBSD, etc.) ask the user if they’d like to download it
    • I’m not super happy with the default mechanism to install pixi since it involves running a script directly from a website – seems very insecure vs. downloading from GitHub
  • if a plugin (e.g., xtb) includes a pyproject.toml with appropriate sections, ask the user if they wish to run pixi install to install all dependencies

This means that Avogadro will need to track if a plugin is run via pixi - but this will support future efforts for non-Python plugins (e.g., pixi run …)

I would like to also offer:

  • if python is not found, ask the user if they wish to pixi global install python (e.g., for the input generators
  • this also offers the potential for a basic “avogadro environment” including the avogadro and openchemistry Python modules (and maybe cclib as well)

I think on Mac and Windows, this would be a clear win, since we can reliably install Python in a place we can find. It makes it much easier for simple scripts / plugins like the generators, etc. or a script console in Avogadro itself.

Thoughts? Complaints? Better ideas?

1 Like
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Sounds good to me!

I guess my question is: what does the script do beyond just downloading the binary and adding it to the PATH? Anything essential for it to work for our use-case?

For Linux, I would certainly endeavour to bundle it with the Flatpak.

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The current script just downloads the binary and adds it to the PATH. But the idea of blindly running a script from a website is profoundly insecure. Easy enough for our use-cases.

Perfect, thanks. I’ll be working on some of the build scripts next week trying to get Qt6 builds for Windows and Mac.

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Oh I agree of course. Just wondered how simple it will be to implement the effects of the script manually. Seems like it’ll be fine.