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Fix pydantic v2/qcportal v0.70 errors (j-wags' version) - #398

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qcp70_fix_jw
Sep 24, 2026
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Fix pydantic v2/qcportal v0.70 errors (j-wags' version)#398
j-wags merged 11 commits into
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qcp70_fix_jw

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@j-wags

@j-wags j-wags commented Aug 25, 2026 •
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Description

Carries forward changes from #396 and updates other interfaces for new QCPortal/QCElemental

Closes #395

Status

  • Ready to go

bennybp and others added 4 commits August 19, 2026 15:42
@bennybp
Fix some pydantic v2/qcportal v0.70 errors
2d5b73a
@j-wags
add newly required fields to test invocations
d44fd1f
@j-wags @claude
Convert internal pydantic-v1 objects to dicts at the qcportal boundary (
541379c 
#395)

QCPortal 0.70's Specification/NewEntry classes are native pydantic v2,
so passing qcsubmit's internal pydantic-v1 objects (Molecule, protocols,
attributes, constraints) into them directly no longer validates or
serializes correctly. Convert with .dict() before crossing the boundary,
and use qcelemental's convert_v(1) when reading a server-fetched molecule
back into qcsubmit's own strict v1 Molecule model.

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
c6da187 
for more information, see https://pre-commit.ci
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codecov Bot commented Aug 25, 2026 •
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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 95.57%. Comparing base (eb7c869) to head (3d6b17a).

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@j-wags
j-wags marked this pull request as ready for review August 26, 2026 00:15
j-wags and others added 4 commits August 26, 2026 06:48
@j-wags @claude
Bump qcelemental floor to match pydantic-v2 dual-schema support (#395)
0397616 
The molecule read-path fix in results.py relies on qcelemental's
Molecule.convert_v(), which was only introduced with the pydantic-v2
dual v1/v2 schema rewrite landing in qcelemental 0.50.0 (the prior
floor, 0.25.1, predates it entirely).

qcportal is left unpinned: the .dict()-based write-path fixes in
datasets.py validate fine against both pydantic-v1 (pre-0.70) and
pydantic-v2 (0.70+) qcportal Specification/NewEntry classes, and
convert_v() doesn't depend on qcportal's version either, so nothing
here has been verified to actually require qcportal>=0.70 -- only
tested against the 0.70 installed in this dev env.

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
@j-wags
Merge branch 'qcp70_fix_jw' of github.com:openforcefield/openff-qcsub…
ae14c9c 
…mit into qcp70_fix_jw
@j-wags
update releasenotes
b59aeda
@j-wags
Merge branch 'main' into qcp70_fix_jw
6fe666d
jaclark5
jaclark5 approved these changes Sep 8, 2026
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LGTM

Copilot stopped work on behalf of jaclark5 due to an error September 8, 2026 22:09
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jaclark5
jaclark5 requested changes Sep 8, 2026
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@jaclark5 jaclark5 left a comment •
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(removing approval) It looks mostly good, except that QCElemental through psi4 produces numpy arrays that fail to serialize in QCSubmit's JSON serializer. This needs to be resolved.

It seems this could be resolved by either making an altered BaseModel class in _pydantic.py or JSONSerializer in serializers.py

@j-wags

j-wags commented Sep 15, 2026

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Thanks for removing approval - I always feel bad when I have to do that, but it's my fault for requesting review with failing CI. Sorry about that!

@jaclark5

jaclark5 commented Sep 15, 2026

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Thanks for removing approval - I always feel bad when I have to do that, but it's my fault for requesting review with failing CI. Sorry about that!

NP, I should have checked that before approving

@j-wags

j-wags commented Sep 16, 2026

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I dug into this, and I think @bennybp beat me to the punch - The last remaining CI error is due to a serialization issue with driver="properties" calculations, where the qcfractalcompute worker tries to apply a serializer that can handle numpy arrays but doesn't expect dicts containing numpy arrays, and will be fixed by MolSSI/QCElemental#415

@j-wags j-wags mentioned this pull request Sep 16, 2026
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@j-wags

j-wags commented Sep 17, 2026

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CI now pulls QCElemental 0.51.2 and all tests pass :-)

jaclark5
jaclark5 approved these changes Sep 17, 2026
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[not blocking] update qcelemental pins to 0.50.2

Other than this, looks great!

Comment thread devtools/conda-envs/basic.yaml Resolved
Comment thread devtools/conda-envs/psi4.yaml Resolved
j-wags and others added 2 commits September 22, 2026 07:55
@j-wags @jaclark5
Apply batched suggestions from code review
d49dfcc 
Co-authored-by: Jennifer A Clark <jennifer.a.clark13@gmail.com>
@j-wags
update 0.59 release date
3d6b17a
@j-wags
j-wags merged commit 9b59556 into main Sep 24, 2026
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@j-wags j-wags mentioned this pull request Sep 25, 2026
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Update for QCFractal 0.70

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