Support new Python versions #73

danielhollas · 2024-11-17T17:43:55Z

Test with new Python versions up to 3.12 (aiida-core doesn't support 3.13 yet).

EDIT: See comments below, in this PR I restricted the aiida-core versions to below or equal to 2.2, which is the last version that doesn't break any tests. Will open a follow-up PR.

danielhollas · 2024-11-17T23:20:15Z

The archive_cache tests are failing for AiiDA 2.6, which changed which objects are included in the hash:

removed plugin and aiida-core versions from hash
added node's __class__ attribute in Caching: Include the node's class in objects to hash aiida-core#6321

I'll investigate more tomorrow.

danielhollas · 2024-11-17T23:26:53Z

docs/source/conf.py

 import aiida_testing
-
-load_documentation_profile()


This was removed since it is no longer needed in AiiDA 2.0

This was dropped at 2.5.0: https://github.com/aiidateam/aiida-core/blob/main/CHANGELOG.md#v250---2023-12-20

danielhollas · 2024-11-17T23:27:52Z

docs/source/conf.py

@@ -37,7 +30,6 @@
    with contextlib.suppress(ImportError):
        import sphinx_rtd_theme
        html_theme = 'sphinx_rtd_theme'
-        html_theme_path = [sphinx_rtd_theme.get_html_theme_path()]


Apparently no longer necessary, generated a warning

danielhollas · 2024-11-17T23:31:01Z

.github/workflows/ci.yml

-        include:
-        #Test for aiida-core 1.X (since aiida-core 2.X does not support python 3.7)
-        - python-version: '3.7'
-          editable_install_option: '-e'


Let's just test non-editable install here, we install editably in pre-commit and docs jobs anyway.

danielhollas · 2024-11-18T00:05:19Z

Unbelievable, all green for AiiDA 2.2. So version 2.3 broke the (ironically named) test_broken_code

FAILED mock_code/test_diff.py::test_broken_code - AssertionError: assert () == ('1,2c1', '< ...silly walks.')
  
  Right contains 5 more items, first extra item: '1,2c1'
  
  Full diff:
  + ()
  - (
  -     '1,2c1',
  -     '< Lorem ipsum dolor..',
  -     '<',
  -     '---',
  -     '> Please report to the ministry of silly walks.',
  - )
=================== 1 failed, 19 passed, 1 warning in 36.57s ===================
Error: Process completed with exit code 1.
0s
0s

I am putting this up for review, and will do a follow up fixes for 2.3 and 2.6 in separate PR so that the fixes are not drowned in unrelated changes here.

danielhollas · 2024-11-18T00:08:02Z

pyproject.toml

@@ -55,20 +59,13 @@ testing = [
 ]
 pre_commit = [
    "pre-commit",
-    "pylint~=2.12.2",
-    "mypy==0.930",
+    "pylint~=3.3.1",


I'm gonna get rid of pylint for ruff, but in a separate PR.

I begin to really appreciate the beauty of single rust binaries, this pylint pin was a reason why the installation for newer Python versions did not work. :-(

danielhollas · 2024-11-18T00:10:00Z

pyproject.toml

-    "pre-commit",
-    "pylint~=2.12.2",
-    "mypy==0.930",
+    'aiida-testing[testing,pre_commit,docs]',


Self-referencing extras are allowed in pyproject.toml (but not in setup.cfg)

unkcpz

Thanks @danielhollas to look at this repo.
I remember now there was a discussion on the naming of the package at aiidateam/aiida-registry#206

If we anyway want to change the name and make a release, I think we can start to support it from the latest version (or the nearest one) ?

unkcpz · 2024-11-18T08:46:30Z

.github/workflows/ci.yml

-        #Test for aiida-core 1.X (since aiida-core 2.X does not support python 3.7)
-        - python-version: '3.7'
-          editable_install_option: '-e'
+        python-version: ['3.7', '3.8', '3.9', '3.10', '3.11', '3.12']


We can ask on the discourse and if no one using aiida-core < 2 with this anymore, maybe can drop the support for 3.7 and 3.8?
I think if it is going to make a release, it is not a problem to drop the support and versioning it?

Let's have this discussion at #72. There I proposed to release the code basically as is (after renaming it) as version 0.1.0 so that existing users can easily switch to the official package. After that all breaking changes and droping support can be done in v0.2.

one using aiida-core < 2 with this anymore, maybe can drop the support for 3.7 and 3.8?

btw: Dropping support for AiiDA v1 should anyway be done in a separate PR, since there will be a lot of code cleanup associated with that.

unkcpz · 2024-11-18T08:48:51Z

docs/source/conf.py

 import aiida_testing
-
-load_documentation_profile()


This was dropped at 2.5.0: https://github.com/aiidateam/aiida-core/blob/main/CHANGELOG.md#v250---2023-12-20

danielhollas · 2024-11-18T09:26:56Z

@unkcpz thanks for taking a look!

I'd like this PR to be only about making the CI green and supporting new Python version.

Regarding naming, the full discussion is in #60. Let's discuss release in #72.
Regarding dropping AiiDA v1 support, I'll do it in a separate PR since that's going to be larger cleanup.

unkcpz · 2024-11-18T09:59:56Z

I'd like this PR to be only about making the CI green and supporting new Python version.

I see, and I agree small PRs are betters. Would you mind open an issue and put those plans with checkbox? I guess you'll working on this during the coding week?

danielhollas · 2024-11-18T10:06:24Z

Yep, the plan is to work on this during coding week. I'll open an issue with a plan.

danielhollas · 2024-11-18T10:07:21Z

Before I merge this I'll try to fix the tests for newer AiiDA versions. If it is not too hard I'll do it in this PR.

danielhollas · 2024-11-18T17:14:29Z

I'll merge this, opened #75 as follow up for tomorrow.

danielhollas added 21 commits November 17, 2024 12:18

Drop support for AiiDA v1 and Python 3.7

fa395ea

Use uv

72bfaca

Run editable install only for one version

607d4a9

Update developer guide

de1002d

env.UV_VER

6e533cb

Ignore metadata inputs

ea840a5

Downgrade python versions in CI

e1ac993

Bring back py3.7

b33d7a9

recursive extras, setuptools dependency

2e49092

Upgrade mypy, docs with py38

b3eba93

Pin aiida-core <2.4

2a15acb

Fix doc build

a238f23

Update pylint

f246f04

Run precommit with py3.11

121d62c

Try running pre-commit with py3.12

4a547d5

Fix new pylint violations

28597ac

Run doc build with py3.12

fc63c25

Pylint fix

06f431c

Remove load_documentation_profile, not needed by aiida 2.0

e56a8e1

Bump minimum python version to 3.8

3972248

Temporarily pin aiida version <2.6

3bc2218

Don't install editably

2294fb0

danielhollas commented Nov 17, 2024

View reviewed changes

danielhollas added 4 commits November 17, 2024 23:40

Undeprecate stuff

af63363

Test with python 3.7

39f6ce7

Just pre-commit

3584ff6

Reentry scan

4c1e2b3

danielhollas changed the title ~~CI updates~~ Support new Python and AiiDA versions Nov 17, 2024

danielhollas added 3 commits November 17, 2024 23:53

Try 2.0

f1a30d6

Try 2.1

7d00ebb

Try 2.2

a0fff70

danielhollas requested a review from unkcpz November 18, 2024 00:06

danielhollas marked this pull request as ready for review November 18, 2024 00:06

danielhollas commented Nov 18, 2024

View reviewed changes

danielhollas changed the title ~~Support new Python and AiiDA versions~~ Support new Python versions Nov 18, 2024

unkcpz requested changes Nov 18, 2024

View reviewed changes

unkcpz approved these changes Nov 18, 2024

View reviewed changes

danielhollas mentioned this pull request Nov 18, 2024

Plan for a coding week #74

Open

10 tasks

danielhollas force-pushed the drop-aiidav1 branch from 0484bc9 to a0fff70 Compare November 18, 2024 17:11

danielhollas merged commit fdd0de1 into main Nov 18, 2024
32 checks passed

danielhollas deleted the drop-aiidav1 branch November 18, 2024 17:16

danielhollas mentioned this pull request Nov 19, 2024

fix: backport typing #69

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