jensengroup / propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
http://propka.org
GNU Lesser General Public License v2.1
256 stars 58 forks source link

Update CI and docs for Python up to py311 #150

Closed IAlibay closed 1 year ago

IAlibay commented 1 year ago

Summary of changes

codecov[bot] commented 1 year ago

Codecov Report

Base: 73.09% // Head: 73.05% // Decreases project coverage by -0.03% :warning:

Coverage data is based on head (3e897b7) compared to base (8acfb4f). Patch has no changes to coverable lines.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #150 +/- ## ========================================== - Coverage 73.09% 73.05% -0.04% ========================================== Files 25 24 -1 Lines 3970 3968 -2 ========================================== - Hits 2902 2899 -3 - Misses 1068 1069 +1 ``` | [Impacted Files](https://codecov.io/gh/jensengroup/propka/pull/150?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=jensengroup) | Coverage Δ | | |---|---|---| | [propka/protonate.py](https://codecov.io/gh/jensengroup/propka/pull/150/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=jensengroup#diff-cHJvcGthL3Byb3RvbmF0ZS5weQ==) | `88.26% <0.00%> (-0.40%)` | :arrow_down: | | [propka/\_\_init\_\_.py](https://codecov.io/gh/jensengroup/propka/pull/150/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=jensengroup#diff-cHJvcGthL19faW5pdF9fLnB5) | | | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=jensengroup). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=jensengroup)

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speleo3 commented 1 year ago

What's the rational for triggering two builds a week?

IAlibay commented 1 year ago

What's the rational for triggering two builds a week?

We've been doing twice a week in other places (MDAnalysis, etc...) since we have lots of dependencies that update randomly, but I agree that it's probably too much for this repo.

Once a week or more infrequently? I suspect the cron job is going to get disabled once in a while anyways if the commit frequency is too low (> 6 weeks).

speleo3 commented 1 year ago

Thanks for clarifying. Once a week sounds good to me, we can always change it if needed.

sobolevnrm commented 1 year ago

Thank you for the PR, @IAlibay !