Dependencies: Bump jinja2 to version 3.0

[csadorf]

No description provided.

[github-actions]

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

[csadorf]

The docs failure appears to be related to: mkdocs/mkdocs#864

[csadorf]

Fixed in pydata/pydata-sphinx-theme@3455c23 (v0.6.3).

[codecov]

Codecov Report

Merging #5046 (56d6a49) into develop (c78e0e2) will increase coverage by 0.01%.
The diff coverage is n/a.

@@             Coverage Diff             @@
##           develop    #5046      +/-   ##
===========================================
+ Coverage    80.24%   80.25%   +0.01%     
===========================================
  Files          515      515              
  Lines        36753    36753              
===========================================
+ Hits         29489    29492       +3     
+ Misses        7264     7261       -3     

Flag	Coverage Δ
django	74.74% <ø> (+0.01%)	⬆️
sqlalchemy	73.65% <ø> (+0.01%)	⬆️

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Impacted Files	Coverage Δ
aiida/orm/nodes/data/structure.py	83.41% <0.00%> (+0.21%)	⬆️
aiida/transports/plugins/local.py	81.66% <0.00%> (+0.26%)	⬆️

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[github-actions]

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

[csadorf]

@ltalirz The link check is failing, because http://www.quantum-espresso.org/ is down.

[ltalirz]

thanks @csadorf !

[ltalirz]

@csadorf , the man who merges faster than his shadow...

[csadorf]

@csadorf , the man who merges faster than his shadow...

Haha, auto- merge was on. ;)

[adegomme]

I just bumped into it, there is an issue with the pyzmq version in the 3.9 requirements file, it lists 22.1.1 (which does not exist) instead of 22.2.1 as in the other ones.

[ltalirz]

Thanks for the report @adegomme

@csadorf do you know how that got in there?
Also, I would have thought that the requirements files are being tested whenever they are touched?

[csadorf]

Thanks for the report @adegomme

@csadorf do you know how that got in there?
Also, I would have thought that the requirements files are being tested whenever they are touched?

That was probably caused by a typo while resolving a merge conflict. However, we would probably have noticed if we would actually be testing on Python 3.9. Right now we are only testing Python 3.7 and 3.8. I assume to save computational resources?

Should we start testing on Python 3.9?

[ltalirz]

Hm... I guess what I'm saying is: why was that not caught by the test-install workflow, which should run for every python version?

aiida-core/.github/workflows/test-install.yml

Lines 1 to 14 in 77aa5a4

	name: test-install
	on:
	pull_request:
	paths:
	- 'setup.*'
	- 'environment.yml'
	- '**/requirements*.txt'
	- 'pyproject.toml'
	- 'util/dependency_management.py'
	- '.github/workflows/test-install.yml'
	branches-ignore: [gh-pages]
	schedule:
	- cron: '30 02 * * *' # nightly build

[csadorf]

Hm... I guess what I'm saying is: why was that not caught by the test-install workflow, which should run for every python version?

That workflow tests the installation of AiiDA and checks whether the requirements file are compliant with our dependency specification. It does not try to create an environment from the requirements files. The non-existent pyzmq version 22.1.1 is compliant with our specification.

[ltalirz]

I see, so it installs AiiDA on all python versions but not from the requirements files.

Does this mean that the requirements-py-3.9.txt file was completely unused so far (except for being checked to follow the spec)?
It seems to me that this issue indicates that this check is not enough.
Perhaps test-install should also test installing from the requirements files?

I would not want to further expand the default CI that runs on every commit, but I think that would make sense to check whenever the requirements files are updated.

P.S. I would also swap python 3.8 with python 3.9 in ci-code, so that we test on the latest supported version

[csadorf]

Agreed, it makes sense to try to pip-install the environments defined in the requirements files as part of the test-install workflow. Since that workflow is not run on every commit, I'd actually prefer to test all supported Python versions instead of swapping py38 with p39.

• Add tests to create a Python environment from all requirements files.
• Add Python 3.9 to tests job.

If you agree, I can propose that change.

[ltalirz]

sounds good!

[csadorf]

sounds good!

Implemented in #5082 .