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Csse pyd2 test use multiple schema versions #454

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merged 24 commits into from
Oct 14, 2024

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@loriab loriab commented Sep 24, 2024

Description

currently atop #453

Changelog description

  • adapted all test cases running qcengine.compute or qcengine.compute_procedure to have their commands sandwiched by checkver_and_convert, which runs through the 5 schema_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), and None (default). Tests presently use schema_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.
  • added a less exotic example of an uncommon calc type (driver=properties) since v1 and v2 in qcelemental were handling types differently
  • checkver_and_convert's role will be reduced in future when conversion is handled w/i qcengine.compute, but it will retain its usefulness as a check of models inheriting from appropriate pydantic and qcschema base classes.
  • test suite is 5x longer, but that's temporary. in the end, we'll run as_v1 and as_v2 and spot-check the others.

Status

  • Code base linted
  • Ready to go

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codecov bot commented Sep 24, 2024

Codecov Report

Attention: Patch coverage is 92.63024% with 58 lines in your changes missing coverage. Please review.

Project coverage is 81.54%. Comparing base (0642655) to head (61733b7).
Report is 4 commits behind head on next2024.

Additional details and impacted files

@loriab loriab marked this pull request as ready for review October 1, 2024 23:14
@loriab loriab changed the title Csse pyd2 506c Csse pyd2 test use multiple schema versions Oct 1, 2024
@loriab loriab mentioned this pull request Oct 3, 2024
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loriab commented Oct 7, 2024

Requesting review @davidbrownell, @krachwal, @rfievet, @ketanbj, @varun646, @jyoung3131

@loriab loriab merged commit bb75987 into MolSSI:next2024 Oct 14, 2024
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@loriab loriab deleted the csse_pyd2_506c branch October 14, 2024 16:32
loriab added a commit that referenced this pull request 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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2 participants