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Try 3.12.0-rc1 #4265

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Try 3.12.0-rc1 #4265

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243b42b
Try 3.12.0-rc1
IAlibay Aug 28, 2023
509ed5d
Update pyproject.toml
IAlibay Aug 28, 2023
319f261
Update gh-ci-cron.yaml
IAlibay Aug 29, 2023
77bce34
Update package/pyproject.toml
IAlibay Sep 19, 2023
b3781b9
Update package/pyproject.toml
IAlibay Sep 19, 2023
549690b
Update package/pyproject.toml
IAlibay Sep 19, 2023
ee46969
Update .github/workflows/gh-ci-cron.yaml
IAlibay Sep 20, 2023
22d50fe
Merge branch 'develop' into py3.12_rc
IAlibay Sep 22, 2023
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9 changes: 6 additions & 3 deletions .github/workflows/gh-ci-cron.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,9 @@ on:
schedule:
# 3 am Tuesdays and Fridays
- cron: "0 3 * * 2,5"
pull_request:
branches:
- develop

concurrency:
# Probably overly cautious group naming.
Expand Down Expand Up @@ -184,7 +187,7 @@ jobs:
strategy:
fail-fast: false
matrix:
python-version: ["3.10", "3.11"]
python-version: ["3.10", "3.11", "3.12.0-rc.1"]
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steps:
- uses: actions/checkout@v3

Expand All @@ -199,11 +202,11 @@ jobs:

- name: pip install mdanalysis
run: |
cd package && pip install .
cd package && pip install . -vvv

- name: pip install mdanalysistests
run: |
cd testsuite && pip install .
cd testsuite && pip install . -vvv

- name: install_pip_extras
run: |
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2 changes: 1 addition & 1 deletion package/pyproject.toml
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Expand Up @@ -17,7 +17,7 @@ requires = [
# For unreleased versions of Python there is currently no known supported
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# NumPy version. In that case we just let it be a bare NumPy install
"numpy<2.0; python_version>='3.12'",
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"setuptools",
"setuptools>=68.0",
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Ok we're blocked by NumPy funnily enough, they have a pin on a too old version of setuptools for 1.25.2 (it's a weird world).

That doesn't sound right, the first NumPy version to support Python 3.12.0rc1 is the beta release 1.26.0b1 I used to build SciPy wheels, which should drop setuptools for meson.

Two tricky things to consider that should help out:

  1. 3.12 won't pickup the release candidate in pyproject.toml logic so you'll need: NumPy does not install on Python 3.12.0b1 numpy/numpy#23808 (comment)
  2. You may also need PIP_PRE per: NumPy does not install on Python 3.12.0b1 numpy/numpy#23808 (comment)

Anyway, hope that helps, but NumPy shouldn't be holding you back, should just be a matter of the tweaks mentioned there.

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That's what I did for example: https://github.com/scipy/scipy/blob/maintenance/1.11.x/pyproject.toml#L50

(actually I'm not sure I should have hard pinned like that, but anyway it worked)

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And PIP_PRE is set here: https://github.com/scipy/scipy/blob/maintenance/1.11.x/.github/workflows/wheels.yml#L136

(using that extra index shouldn't be needed anymore though I don't think since the NumPy beta is on PyPI)

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@IAlibay IAlibay Sep 2, 2023 •
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Thanks @tylerjereddy that's super useful info!

I think here I was mostly looking to see "what bits of upstream are we waiting on for py3.12", rather than adding actual shims to get py3.12 to work.

What I might do is stick the py3.12rc under the nightly wheels cron checks (which turns off build isolation) and see if it works there. If so, we can revisit adding it to normal CI checks when numpy 1.26 comes out.

Edit: nevermind, the nightly wheels cron checks are a full dependency check, there's no way that would work, not with rdkit and openmm in that list.

"wheel",
]

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