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update to qcschema py314#33

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loriab wants to merge 5 commits intoconda-forge:mainfrom
loriab:py314
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update to qcschema py314#33
loriab wants to merge 5 commits intoconda-forge:mainfrom
loriab:py314

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@loriab loriab commented Mar 17, 2026 •
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TODO before merge

  • update source to proper upstream simple-dftd3 release
  • remove the cbc.yaml and rerender after QCElemental v0.50 proper is released
  • LAB: remove the qcel pin in meta.yaml and add pytest

Checklist

  • Used a personal fork of the feedstock to propose changes
  • Bumped the build number (if the version is unchanged)
  • Reset the build number to 0 (if the version changed)
  • Re-rendered with the latest conda-smithy (Use the phrase @conda-forge-admin, please rerender in a comment in this PR for automated rerendering)
  • Ensured the license file is being packaged.

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loriab commented Mar 17, 2026

@conda-forge-admin, please rerender

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conda-forge-admin commented Mar 17, 2026

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe/meta.yaml) and found it was in an excellent condition.

This was referenced Mar 17, 2026
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loriab commented Mar 29, 2026

FYI, this updates the src to upstream main, but it's still using the compiled dftd3-feedstock from the last release late 2024. I also added running the pytests. Most are fine, but the failing ones AttributeError: cffi library '_libdftd3' has no function, constant or global variable named 'dftd3_load_gcp_param' are likely b/c the gcp feature was from 2025 and not in the latest library release.

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loriab commented Apr 3, 2026

It wouldn't hurt to add pytest testing to the main recipe sometime. But this PR is otherwise covered by #34

@loriab loriab closed this Apr 3, 2026
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