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Enable parsing of "SCF energy" and "Total energy" from QCOutput for Q-chem 6.1.1+ #4087

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merged 2 commits into from
Oct 2, 2024

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Jaebeom-P
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@Jaebeom-P Jaebeom-P commented Sep 30, 2024

Summary

Additional parser update for #3578, similar to #3580, for Q-chem 6.1.1+. This PR addresses errors in the QCOutput._read_optimization_data() and QCOutput._read_frequency_data() functions, which are essential for FFOpt (Frequency Flattening Optimization) functionality from custodian and atomate2 package.

CC: @rkingsbury

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

@rkingsbury
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Thank you @Jaebeom-P ! Tagging @Andrew-S-Rosen and @samblau as well.

This looks clean and straightforward to me. We will need to make sure all the existing tests pass too (i.e., this doesn't break any of the previous versions), but I don't think it should. Because this is your first contribution to pymatgen, I think @shyuep has to approve the PR before the automatic tests will run.

@shyuep shyuep merged commit d81568b into materialsproject:master Oct 2, 2024
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@shyuep
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shyuep commented Oct 2, 2024

Great. Thanks for the contribution.

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3 participants