Don't install pypi packages to ~/.local

[danielhollas]

This drops the image size by 300Mb, since /opt/home.tar contained unwanted packages installed in ~/.local, whereas they should have been installed to /opt/conda. Using uv instead of pip should also speed up the build.

[codecov]

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[danielhollas]

There is something wrong with the aiidalab_qe_vibroscopy package. uv refuses to install it, erroring about RECORD file. I can install it via pip, but then mamba list is broken, with the same issue.
I think the web of packages here has gotten really out of hand...

EDIT: aiidalab/aiidalab-qe-vibroscopy#147

[danielhollas]

Blocked on aiidalab/aiidalab-qe-vibroscopy#147

[mikibonacci]

Hi @danielhollas , now should be ok. Can you see if it works by changing here the two github values of the first two packages (vibroscopy and muon), to be https://github.com/aiidalab/[email protected] and https://github.com/aiidalab/[email protected]?
Thanks

[danielhollas]

Thanks @mikibonacci. We're now running into another issue

6.735   × No solution found when resolving dependencies:
6.735   ╰─▶ Because only aiida-vibroscopy==1.2.0 is available and
6.735       aiida-vibroscopy==1.2.0 depends on spglib<2.5, we can conclude that all
6.735       versions of aiida-vibroscopy depend on spglib<2.5.
6.735       And because aiidalab-qe-vibroscopy==1.2.0 depends on aiida-vibroscopy
6.735       and only aiidalab-qe-vibroscopy==1.2.0 is available, we can conclude
6.735       that all versions of aiidalab-qe-vibroscopy depend on spglib<2.5.
6.735       And because you require spglib==2.5.0 and aiidalab-qe-vibroscopy, we can
6.735       conclude that your requirements are unsatisfiable.

Do you know why the spglib lib is pinned to v2.5.0 in the Dockerfile? It's doesn't seem to be compatible with aiida-vibroscopy.

[mikibonacci]

Hi @danielhollas, I don't know. This is however strange: in the aiidalab/qe:v25.04.1, we have aiida-vibroscopy==1.2.0 and spglib==2.5.0, without issues. I wonder why now the issue is there. Maybe the order of packages installation changed?

Anyway, pinging @superstar54 and @edan-bainglass to see if they knows the reason of fixing the spglib version in the Dockerfile.

[danielhollas]

I wonder why now the issue is there.

That's because in this PR, I am installing all the packages together in a single pip install invocation so the resolver rightfully complains that the dependencies cannot be resolved.

In the previous version might work, but the python environment is not consistent (you can verify that by running pip check.

[danielhollas]

Do you know why the spglib lib is pinned to v2.5.0 in the Dockerfile?

The spglib pin has been added in #1282, but there's not comment about it in the PR.

[danielhollas]

@edan-bainglass FYI the discussion here gives a small taste for the dependency issues I briefly mentioned on Friday.