Py314 #377

loriab · 2025-10-04T19:11:38Z

Description

Note this needs pydantic 2.12.0b1 to work for python 3.14

top-level import clean

python -c "import qcelemental"

python -c "import qcelemental.models"

qcschema v1 module or class import warns

python -c "import qcelemental.models.v1"
#> FutureWarning: qcelemental.models.v1 is active but incompatible with Python 3.14+ (pydantic.v1 is not available). Imports will provide non-functional placeholders; instantiating any v1 model will raise a RuntimeError. Please migrate to qcelemental.models.v2 or run on Python < 3.14. See docs/MIGRATION.md

python -c "from qcelemental.models.v1 import Molecule"
#> FutureWarning: qcelemental.models.v1 is active but incompatible with Python 3.14+ (pydantic.v1 is not available). Imports will provide non-functional placeholders; instantiating any v1 model will raise a RuntimeError. Please migrate to qcelemental.models.v2 or run on Python < 3.14. See docs/MIGRATION.md

qcschema v1 instantiation errors for python 3.14 (n/c for <=3.13)

python -c "from qcelemental.models.v1 import Molecule; Molecule()"
#> Traceback (most recent call last):
#>   File "<string>", line 1, in <module>
#>     from qcelemental.models.v1 import Molecule; Molecule()
#>                                                ~~~~~~~~^^
#>  File "/Users/loriab/linux/QCElemental_temp/qcelemental/models/v1/__init__.py", line 42, in __init__
#>    raise RuntimeError(
#>    ...<3 lines>...
#>   )
#> RuntimeError: QCSchema v1 model 'Molecule' cannot be instantiated in this environment. Reason: pydantic.v1 is unavailable on Python 3.14+. Use qcelemental.models.v2 or run Python <3.14. See docs/MIGRATION.md

Changelog description

Status

Code base linted
Ready to go

codecov · 2025-10-04T20:07:08Z

Codecov Report

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loriab · 2025-10-08T07:53:41Z

Ultimately, this is going to address both the pydantic v2 (#374) and python v314 (#375) problems. But it's going to take both this PR (into next2025) and a PR of next2025 into master to reach that happy state of v0.50.

Below is a timeline of key versions for pinning. Pydantic is rather forcing our hand by not providing pydantic.v1 for py314. Roughly, it'll be “v2 preview available” and "v1 available in namespace" at v0.50, “v2 finalized” at v0.60, “qcel.models switches to v2” at v0.70, and “v1 dropped” at v1.0.

Downstream testing so far:

Psi4 built against this qcel branch with py313 passes all tests with no code change
@jaclark5 looking into OpenForceField

jaclark5 · 2025-10-08T13:13:52Z

@loriab I tried the full-stack CI in our status repo but I'm failing to install this branch because it's a development of qcelemental 0.27 instead of 0.28 so it's incompatible with qcmanybody:
qcmanybody 0.5.1 requires qcelemental<0.70.0,>=0.28.0, but you have qcelemental 0.27.2.dev47+g116e11be4 which is incompatible.
It looks like I'll have to go back to qcmanybody v0.3.0 to avoid the qcelemental pinning. Do you have advice on how I should resolve this?

loriab · 2025-10-08T22:38:01Z

@jaclark5 Whoops, give it another try, please. I was behind on pushing tags to my fork, so I think that's why it looked like it was off the 0.27 instead of the v0.50a1. My git describe on the py314 branch yields v0.50a1-14-g116e11b.

jaclark5 · 2025-10-09T13:14:23Z

@loriab Great I think it installed correctly. Should I pin a certain version of qcarchivetesting (using 0.63)? I'm getting the following error in our CI:

  File "/Users/runner/micromamba/envs/full-stack-tests/lib/python3.12/site-packages/qcarchivetesting/helpers.py", line 16, in <module>
    from qcelemental.models.results import WavefunctionProperties
ImportError: cannot import name 'WavefunctionProperties' from 'qcelemental.models.results' (/Users/runner/micromamba/envs/full-stack-tests/lib/python3.12/site-packages/qcelemental/models/results.py)

jaclark5 · 2025-10-09T20:39:37Z

@loriab New error:

  from . import v1, v2
/Users/runner/micromamba/envs/full-stack-tests/lib/python3.11/site-packages/_pytest/config/__init__.py:331: PluggyTeardownRaisedWarning: A plugin raised an exception during an old-style hookwrapper teardown.
Plugin: helpconfig, Hook: pytest_cmdline_parse
ImportError: cannot import name 'Provenance' from 'qcelemental.models.results' (/Users/runner/micromamba/envs/full-stack-tests/lib/python3.11/site-packages/qcelemental/models/results.py)

loriab · 2025-10-09T23:59:14Z

Thanks @jaclark5, I just did another commit that at least gets pytest qcarchivetesting running the tests. (They're timing out, but this is an odd local setup. I've alerted Ben.)

jaclark5 · 2025-10-10T00:23:00Z

@loriab the qcarchive-testing passed and on to the next stage of our CI! I’m getting the Wavefunction error again but for our interchange CI:

ERROR - ImportError: cannot import name 'WavefunctionProtocolEnum' from 'qcelemental.models.results' (/Users/runner/micromamba/envs/full-stack-tests/lib/python3.12/site-packages/qcelemental/models/results.py)

loriab · 2025-10-10T04:18:25Z

@jaclark5 It seems I underestimated the variety of imports. I just added the last of the ones that look plausible to me. Hopefully can avoid the remainder:

really old: Result, ResultInput, ResultProtocols, ResultProperties, AutodocBaseSettings
helper: NonnegativeInt, BondOrderFloat, TypedArray, ArrayMeta
indirect imports

jaclark5 · 2025-10-10T13:02:06Z

@loriab they're all completed successfully! CI Link

try CI fix tests 314 pre pyd for py314 fix mol == black 22->25 beta pyd? try newest numpy withough jupyter right logic fyi in pyproject fill in imports from file just in case still more per-file imports few more enums the rest add shim class for py314. psi4 works with 314 allow py314 to import dummy v1 leftovers fixes and alt Mol constructors try install ptn to fix ccsd test change single-item-list to float handling compat testing typo typo fixes no 314 forward no 314 forward shorten rearr skip alt reposition alt more d3d4 ase d3 ase ase ase ase ase ase ase ase ase ase ase ase ase test all optking reg qcel no qcel fix optking back to dev back to dev last rm tric tric tric ignore ignore tric pathch pathch pathch pathch pathch pathch altogether now indep step tests

loriab mentioned this pull request Oct 8, 2025

PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack #323

Open

jevandezande mentioned this pull request Nov 4, 2025

Allow latest versions of packages #381

Open

loriab force-pushed the py314 branch from 2288c94 to 76f9227 Compare January 8, 2026 07:05

loriab changed the base branch from next2025 to next2026 January 8, 2026 07:05

loriab added 9 commits January 8, 2026 02:21

trivial to poke ci

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test failing geometri

cfe828e

idiot

10288be

force fail

d0d2dcf

should pass

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restore full tests

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label changelog lines

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migration log

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Py314 #377

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Description

top-level import clean

qcschema v1 module or class import warns

qcschema v1 instantiation errors for python 3.14 (n/c for <=3.13)

Changelog description

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