Support Python 3.10

[csadorf]

Closes #5146 .

[csadorf]

Manual checks:

• docker run python:3.10 pip install aiida-core
• docker run python:3.10 pip install aiida-core[all]

[codecov]

Codecov Report

Merging #5188 (7db0209) into develop (0acfb2d) will decrease coverage by 0.01%.
The diff coverage is n/a.

@@             Coverage Diff             @@
##           develop    #5188      +/-   ##
===========================================
- Coverage    81.30%   81.30%   -0.00%     
===========================================
  Files          529      529              
  Lines        37031    37031              
===========================================
- Hits         30105    30104       -1     
- Misses        6926     6927       +1     

Flag	Coverage Δ
django	76.80% <ø> (-<0.01%)	⬇️
sqlalchemy	75.75% <ø> (+0.01%)	⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files	Coverage Δ
aiida/transports/plugins/local.py	81.41% <0.00%> (-0.25%)	⬇️

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[csadorf]

Status update:

• The package is installable with pip (including extras), but some tests fail for Python 3.10.
• The conda installation is not yet possible.

[csadorf]

Status update:

• pip installation and tests pass
• conda installation still fails

[csadorf]

The issues with the conda environment are now reported here: s-weigand/setup-conda#169

[csadorf]

Blocked by #5231 .

[sphuber]

This looks to be ready to go now, right @csadorf ? One question I had is whether we should change the tests job of the ci-code.yml workflow to run against Python 3.10 instead of 3.8. I think the original idea was that we run it against the oldest and newest supported version of Python. Currently it is 3.7 and 3.8 (we forgot to change this when we added 3.9) but maybe now it would be useful to change for 3.10?

[csadorf]

This looks to be ready to go now, right @csadorf ?

Yes, this is almost ready. There is an issue with circus that we should probably wait on to be resolved before merging this.

One question I had is whether we should change the tests job of the ci-code.yml workflow to run against Python 3.10 instead of 3.8. I think the original idea was that we run it against the oldest and newest supported version of Python. Currently it is 3.7 and 3.8 (we forgot to change this when we added 3.9) but maybe now it would be useful to change for 3.10?

If I remember correctly, I don't think we forgot, the issue was that the pip installation was possible with 3.9, but still took significantly longer, because some dependencies needed to be compiled since no wheels where available. We might face the same issue here, but I am going to look into updating it.

[chrisjsewell]

updates

[github-actions]

Please update the requirements/ files to ensure that they
are consistent with the dependencies specified in the 'setup.json' file.

[csadorf]

@chrisjsewell Should be ready to merge, I enabled auto-merge.

[sphuber]

Thanks @csadorf

Changes were addressed

[ltalirz]

@csadorf Just mentioning that I'm getting

ERROR: Could not find a version that satisfies the requirement spglib==1.16.2 (from versions: 1.6.0, 1.6.0.1, 1.6.0.2, 1.6.0.3, 1.9.0.5, 1.9.0.52, 1.9.0.53, 1.9.0.54, 1.9.2.13, 1.9.3, 1.9.3.1, 1.9.3.4, 1.9.4.2, 1.9.4.3, 1.9.4.4, 1.9.5, 1.9.6, 1.9.7, 1.9.7.1, 1.9.7.9, 1.9.7.17, 1.9.8, 1.9.8.7, 1.9.8.9, 1.9.8.11, 1.9.8.15, 1.9.8.20, 1.9.9, 1.9.9.5, 1.9.9.11, 1.9.9.15, 1.9.9.18, 1.9.9.25, 1.9.9.29, 1.9.9.38, 1.9.9.44, 1.9.9.116, 1.9.9.121, 1.9.10, 1.9.10.1, 1.10.0, 1.10.0.1, 1.10.0.2, 1.10.1, 1.10.1.4, 1.10.2, 1.10.2.4, 1.10.3, 1.10.3.5, 1.10.3.12, 1.10.3.14, 1.10.3.20, 1.10.3.23, 1.10.3.33, 1.10.3.39, 1.10.3.41, 1.10.3.43, 1.10.3.50, 1.10.3.52, 1.10.3.54, 1.10.3.56, 1.10.3.62, 1.10.3.65, 1.10.3.75, 1.10.4, 1.10.4.1, 1.10.4.7, 1.10.4.11, 1.11.0.post18, 1.11.0.post19, 1.11.1.post3, 1.11.2.post0, 1.11.2.post1, 1.12.0.post3, 1.12.0.post5, 1.12.1.post0, 1.12.1.post7, 1.12.2.post0, 1.13.0.post0, 1.13.0.post1, 1.13.0.post2, 1.13.0.post3, 1.13.0.post4, 1.13.0.post5, 1.13.0.post6, 1.14.0.post0, 1.14.0.post23, 1.14.1.post0, 1.15.0, 1.15.1, 1.16.0, 1.16.1)

This is on my macbook M1 + also on @chrisjsewell 's x86 macbook.
We cannot pip install spglib==1.16.2.

It's not quite clear to my why... perhaps there is no wheel uploaded for macos?

We'll open an issue on spglib

[ltalirz]

Opened spglib/spglib#143

I'll open a PR on aiida-core to downgrade spglib

[csadorf]

Indeed, likely an architecture issue. Looks like we might have to start testing on different architectures to catch this... 🙄 Thanks for the PR!