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Csse pyd2 test use multiple schema versions #454
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Requesting review @davidbrownell, @krachwal, @rfievet, @ketanbj, @varun646, @jyoung3131 |
davidbrownell
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Oct 8, 2024
loriab
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Jan 18, 2025
* start 5 modes testing * more tests * fix import and checks * fix typo * try xtb * xtb and mrchem * sdftd3 * more tests * few fixes? * test_programs * all but stdsuite * stdsuite * fix alignment tests * docker and prop * docker * docker2 * docker3 * docker4 * docker5 * docker6 * docker7 * docker8 * back and np fixed * tidy up
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Description
currently atop #453Changelog description
qcengine.compute
orqcengine.compute_procedure
to have their commands sandwiched bycheckver_and_convert
, which runs through the 5schema_versions
cases:as_v1
(longstanding),as_v2
,to_v1
(user presents a v2 Input and wants a v1 Result back),to_v2
(reverse of previous), andNone
(default). Tests presently useschema_versions
to create inputs of the correct version, then the checkver converts them to v1 (since that's what the harnesses use), compute runs and returns them as v1, then checkver converts them to the stated return version, and existing test checks are run. This verifies the qcel conversion functions are working well and that all the tests aren't hardcoded to versions and can run with v2.checkver_and_convert
's role will be reduced in future when conversion is handled w/iqcengine.compute
, but it will retain its usefulness as a check of models inheriting from appropriate pydantic and qcschema base classes.as_v1
andas_v2
and spot-check the others.Status