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OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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docs: working with individual results page #783

Closed richardjgowers closed 3 months ago

richardjgowers commented 3 months ago

addresses #745

codecov[bot] commented 3 months ago

Codecov Report

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

Project coverage is 92.31%. Comparing base (855f356) to head (77c8ae2).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #783 +/- ## ========================================== - Coverage 94.12% 92.31% -1.82% ========================================== Files 133 133 Lines 9767 9767 ========================================== - Hits 9193 9016 -177 - Misses 574 751 +177 ``` | [Flag](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/783/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/783/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `92.31% <ø> (?)` | | | [slow-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/783/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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hannahbaumann commented 3 months ago

@richardjgowers : Are you also planning on talking about the additional metrics we're getting, like the overlap matrix, forward-backward analysis or the replica exchange plots? I started explaining some of that in the details of specific protocols section, but then wondered if it's better places here.

richardjgowers commented 3 months ago

@hannahbaumann not on this page/PR, but if you leave it as a todo on your PR I'll fill in the details for HREX