OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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Don't dump all results to std out #824

Closed mikemhenry closed 2 months ago

mikemhenry commented 2 months ago

Checklist

Developers certificate of origin

mikemhenry commented 2 months ago

To discuss:

codecov[bot] commented 2 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 92.32%. Comparing base (59352a1) to head (7f9c752).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #824 +/- ## ========================================== - Coverage 94.13% 92.32% -1.82% ========================================== Files 134 134 Lines 9791 9786 -5 ========================================== - Hits 9217 9035 -182 - Misses 574 751 +177 ``` | [Flag](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/824/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | Coverage Δ | | |---|---|---| | [fast-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/824/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `92.32% <ø> (?)` | | | [slow-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/824/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `?` | | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#carryforward-flags-in-the-pull-request-comment) to find out more.

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mikemhenry commented 2 months ago

rdkit version 2023.09.5 works with mypy, 2023.09.6 does not. In our mypy CI check, I pinned the version of rdkit to 2023.09.5 BUT we will use the latest rdkit when running our tests