using GufeQuantity instead of deprecated OpenFF models - #130
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #130 +/- ##
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- Coverage 86.86% 86.35% -0.51%
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Files 11 11
Lines 1439 1444 +5
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- Hits 1250 1247 -3
- Misses 189 197 +8 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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atravitz
self-requested a review
November 6, 2025 20:49
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To be fair, this kinda opened up other issues we had. Such as keeping up with the new default options/behavior upstream (for example the platform change). I wonder if we should rename this PR to reflect those changes. |
atravitz
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Nov 6, 2025
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LGTM - thanks for being flexible with this pydantic migration @ijpulidos!
Just one note that you might want to minimum pin gufe to 1.7.1, up to you though.
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These changes align with the new changes upstream in
gufewhere thegufe.vendor.openff.modelsmodule has been removed in favor of using theGufeQuantityas specified in the docs https://gufe.openfree.energy/en/latest/how-tos/custom_quantities.htmlThis now also makes us depend on gufe >=1.7.0 for the CI environment.