Test Windows and MacOS

[ElliottKasoar]

I thought we had an issue, but can't find it...

• Adds Windows and MacOS (arm and intel, I think, based on this list)

These are experimental, as we can't currently guarantee support/functionality, but this makes it easier to see and fix issues, and hopefully we can get to a point where they are all supported fully.

Currently there seem to be at least a couple that we could address soon:

• Installing dgl for windows
• Setting the correct device for chgnet (on MacOS or any OS?)

(I don't suggest fixing them as part of this PR)

Unfortunately I think even "allowed" failures lose the green tick, which is annoying.

[ElliottKasoar]

Errors on latest MacOS should hopefully be fixed in the next CHGNet release (https://github.com/CederGroupHub/chgnet/issues/181).

Assuming we want to test it, we probably want to use self-hosted runners for Intel Mac (and maybe others), since it times out.

[ElliottKasoar]

The Windows issue seems to be due to the availability of built distributions on PyPI. The most recent releases are:

2.2.1, which only seems to include Windows built distributions 2.2.0, which only seems to include MacOS built distributions 2.1.0, which only seems to include linux and MacOS 2.0.0, seems to include built distributions for Windows, MacOS and linux

So a potential solution to ensure compatibility might be reverting to 2.0.0.

Alternatives include:

• Follow their suggested installation, but this requires specifying the torch version, and will not work Winows/MacOS after 2.2.1:

  • pip install dgl -f https://data.dgl.ai/wheels/torch-2.1/repo.html

• Install from source, which requires different instructions for each OS

  • https://docs.dgl.ai/install/index.html#install-from-source