Revert to pytorch installation with uv in CI

[DanielYang59]

Summary

Revert to pytorch installation with uv in CI, as it appears astral-sh/uv#1921 has been resolved.

However we should still keep a close eye on this as I'm not sure how reliable the fix is.

Hopefully this could also help get rid of the following random error which causes false negative CI failures:

error: Failed to download distributions
  Caused by: Failed to fetch wheel: torch==2.2.1
  Caused by: Failed to extract archive
  Caused by: error decoding response body
  Caused by: request or response body error
  Caused by: error reading a body from connection
  Caused by: end of file before message length reached

And then:

> Run micromamba activate pmg
/home/runner/work/_temp/6fa977f4-8025-4e15-8cdc-64e64c6fc7ed.sh: line 2: pytest: command not found

[janosh]

thanks @DanielYang59! 👍

[DanielYang59]

Looks like we still have the issue where uv cannot install torch randomly. I would report this to uv soon.

To fix this, we might need to install torch and explicitly skip torch for uv.

Before this PR, even after torch is already successfully installed by pip, calling uv pip install torch again would still fail (therefore the random errors we have seen).

[janosh]

we're getting

pytest: command not found

which is not a torch related error message?

strange that it only happens on the 1st runner. maybe a race condition? we could try python -m pytest ...

[DanielYang59]

we're getting

pytest: command not found

which is not a torch related error message?

My bad, I didn't say it clear enough. If you look more closely into the log, the failure actually comes from the "Install pymatgen and dependencies" stage (for some reason it still passed).

strange that it only happens on the 1st runner. maybe a race condition? we could try python -m pytest ...

Not sure. I thought it just fails randomly...No idea why. I don't think it has anything to do with the split itself though.

Failed at split 1

Failed at split 5

Failed at split 8

[janosh]

at least it's no longer failing due to timeouts. looks like now we're hitting this issue astral-sh/uv#2586

[DanielYang59]

at least it's no longer failing due to timeouts. looks like now we're hitting this issue astral-sh/uv#2586

Look like this one. I guess we would need to still install torch with pip, and somehow prevent uv from trying to install torch later (not sure how to achieve this though, as torch is not a direct dependency of pymatgen, but chgnet).

Maybe we could try to install everything but [optional] with uv, and then use uv to install [optional] only? I think it's really bad, as the package itself would be installed twice, there should be a better way that I'm not aware of.

Or, just fall back to slow but reliable pip altogether?