Merge pypixi and pypkg plugin types, require a minimal pixi table

[matterhorn103]

No description provided.

[matterhorn103]

@ghutchis Did you think any more about whether you want to use default values for plugin-type and metadata?

[ghutchis]

Yes, I think for many cases we should just be requesting a git.repo and git.commit. Makes it super easy.

[matterhorn103]

OK, I'll add some appropriate changes to this PR then

[matterhorn103]

Done! I added some notes/documentation to repositories.toml as well, hope it's useful 🙂

[matterhorn103]

The following plugins are failing due to missing Pixi metadata and will need to be fixed:

• Missing itself as an editable dependency:
  • generators
  • xtb-energy
  • aimnet2
  • multicharge
  • antechamber-charges
  • mace
• Missing a Pixi table entirely?
  • rdkit
  • cclib
  • genice

I.e. the latter group produce the error:

  File "/home/matt/avo/plugins/generate_index.py", line 126, in extract_toml_metadata
    if "channels" not in pixi_metadata["workspace"]:
                         ~~~~~~~~~~~~~^^^^^^^^^^^^^
TypeError: 'NoneType' object is not subscriptable

[matterhorn103]

When I tried to test, serializing to JSON seemed to fail, but I can't work out why right now because of the API limits. I can look in an hour.

[ghutchis]

Okay, do you want me to merge this and update plugins2.json once I've updated those plugins? The energy plugins need some updates anyway.

[ghutchis]

Looks good.

[ghutchis]

I will go through to update these. The default should be something like:
platforms = ["win-64", "win-arm64", "linux-64", "linux-aarch64", "osx-64", "osx-arm64"]

Of course some of these fail for certain packages, e.g. no "win-arm64" support, etc.

[matterhorn103]

The default should be something like:
platforms = ["win-64", "win-arm64", "linux-64", "linux-aarch64", "osx-64", "osx-arm64"]

Yeah, that's correct.

but note that anything that depends on numpy won't work on win-arm64.

Of course some of these fail for certain packages, e.g. no "win-arm64" support, etc.

In particular, anything that depends on numpy won't work on win-arm64.

[matterhorn103]

Okay, do you want me to merge this and update plugins2.json once I've updated those plugins?

We can do that now, sure.

After 1st April I think we should really strive to only merge PRs that add new plugins if the metadata validates OK and the script runs without any errors. I've added a --strict flag to make that easier to implement as a GH check that runs automatically for opened PRs.

[ghutchis]

I'm confused about the editable dependency. For example, you mention aimnet2, but:
https://github.com/ghutchis/avogadro-aimnet2/blob/3c6542ff8e0c81be6e634a7a622c7a4f8097137d/pyproject.toml#L63

Looks okay to me. Is there something I'm missing? I'd like to know so I can update accordingly. Thanks.

[ghutchis]

https://packaging.python.org/en/latest/specifications/name-normalization/#name-normalization

def normalize(name):
    return re.sub(r"[-_.]+", "-", name).lower()