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Csse pyd2 internal classes #453

Merged
merged 9 commits into from
Oct 4, 2024
Merged

Csse pyd2 internal classes #453

merged 9 commits into from
Oct 4, 2024

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loriab
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@loriab loriab commented Sep 18, 2024 •
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currently atop #452

Description

  • require pydantic=2 dependency, also pydantic-settings for CLI
  • convert internal (non-QCSchema) pydantic classes to pydv2 api (NodeDescriptor, TaskConfig, ProgramHarness, ProcedureHarness)
  • fix docs processing to pyd v2
  • fix a warning about unclosed files that util.py execute machinery has been throwing

Changelog description

Status

  • Code base linted
  • Ready to go

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codecov bot commented Sep 18, 2024 •
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Codecov Report

Attention: Patch coverage is 98.94737% with 1 line in your changes missing coverage. Please review.

Project coverage is 81.09%. Comparing base (0642655) to head (0fb593d).
Report is 3 commits behind head on next2024.

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@loriab loriab mentioned this pull request Sep 24, 2024
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@loriab loriab mentioned this pull request Oct 1, 2024
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@loriab loriab changed the title Csse pyd2 506b Csse pyd2 internal classes Oct 1, 2024
@loriab loriab marked this pull request as ready for review October 1, 2024 23:13
@loriab
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loriab commented Oct 3, 2024

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

@loriab loriab merged commit 8753f9c into MolSSI:next2024 Oct 4, 2024
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@loriab loriab deleted the csse_pyd2_506b branch October 4, 2024 14:30
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@krachwal krachwal krachwal approved these changes

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@loriab @krachwal