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…vert_v v2 OptimizationResult.convert_v always converted the nested input_data with convert_v(1), even when the target was QCEL_V1V2_SHIM_CODE. On Python 3.14, where QCSchema v1 models cannot be instantiated, converting an optimization result to the v1v2 shim therefore failed with "QCSchema v1 model 'Molecule' cannot be instantiated". QCFractal's compute workers do exactly this conversion, so every optimization they ran on 3.14 errored. Pass target_version through, as AtomicResult.convert_v already does, and add a test of the v2 -> shim conversion. Assisted-by: claude-code/2.1.295:claude-opus-5-5 Signed-off-by: Benjamin Pritchard <ben@bennyp.org>
qcelemental.models only imports _v1v2 on Python 3.14+, so on older Pythons qcel.models._v1v2 exists only once something else has imported it. The test passed locally only because an installed pytest plugin (qcarchivetesting) pulls in QCEngine, which imports the shim; in a clean environment it failed with "module 'qcelemental.models' has no attribute '_v1v2'". Import it in the test as real callers such as QCEngine do. Assisted-by: claude-code/2.1.295:claude-opus-5-5 Signed-off-by: Benjamin Pritchard <ben@bennyp.org>
Updated Python versions in compatibility workflow and commented out conditional sed commands for Py-314.
Added changelog entries for version 0.51.3 including enhancements and miscellaneous updates.
loriab
approved these changes
Oct 14, 2026
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v2 OptimizationResult.convert_v always converted the nested input_data with convert_v(1), even when the target was QCEL_V1V2_SHIM_CODE. On Python 3.14, where QCSchema v1 models cannot be instantiated, converting an optimization result to the v1v2 shim therefore failed with "QCSchema v1 model 'Molecule' cannot be instantiated". QCFractal's compute workers do exactly this conversion, so every optimization they ran on 3.14 errored.
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