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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
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new propka release after 3.2.0 #86

Closed orbeckst closed 4 years ago

orbeckst commented 4 years ago

With the fixes/re-implementation of StreamIO (#83 , #82) it would be good to have a quick release that downstream projects (such as propkatraj https://github.com/Becksteinlab/propkatraj/issues/20) can build on.

I don't think that propka follows semantic versioning so @sobolevnrm needs to decide if this should be 3.2.1 or 3.3.0.

sobolevnrm commented 4 years ago

We can/should follow semantic versioning. Did this fix change the API?

orbeckst commented 4 years ago

It adds a feature to the 3.2.0 API that is backwards compatible to 3.2.0 – would you agree, @IAlibay @speleo3 ?

As such, semver would prescribe the new version to be 3.3.0.

(Because the difference between 3.1 and 3.2 was massive and certainly not within semantic versioning (which of course made sense in terms of the history of the project), I am just considering 3.2.0 as the baseline for any discussion.)

IAlibay commented 4 years ago

It adds a feature to the 3.2.0 API that is backwards compatible to 3.2.0 – would you agree, @IAlibay @speleo3 ?

Yes, I would agree with that. The read_molecule_file function still behaves as expected if used in the way it was being tested in 3.2, and run.single was broken in 3.2 for nearly all cases.

sobolevnrm commented 4 years ago

It adds a feature to the 3.2.0 API that is backwards compatible to 3.2.0 – would you agree, @IAlibay @speleo3 ?

Yes, I would agree with that. The read_molecule_file function still behaves as expected if used in the way it was being tested in 3.2, and run.single was broken in 3.2 for nearly all cases.

3.3.0 sounds good to me. @orbeckst are you willing to update with the new version? I'll push the new PIP package after.

orbeckst commented 4 years ago

The only thing that needs to be done is to tag the master branch with v3.3.0 (I don’t think that there’s a CHANGELOG or anything else that needs updating). I can do this from GitHub in a moment (typing from a tablet here...)

orbeckst commented 4 years ago

There’s 3.3.0 https://github.com/jensengroup/propka/releases/tag/v3.3.0 !

sobolevnrm commented 4 years ago

https://pypi.org/project/propka/3.3.0/ Thank you!

orbeckst commented 4 years ago

The docs show the release with "3.3.0+0.gcb65c64.dirty" – not entirely sure why. Normally, versioneer+docs works just fine.