Becksteinlab / propkatraj

pKa estimates for proteins using an ensemble approach
https://becksteinlab.github.io/propkatraj/
GNU General Public License v2.0
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Update for versioningit and stuff #65

Closed IAlibay closed 9 months ago

IAlibay commented 11 months ago

CI hasn't been running for a long while, let's see what happens...

orbeckst commented 11 months ago

Thanks for starting the work.

For reference I am copying the current failures from setuptools:

[WARNING ] versioningit: Version extracted from tag 'release-2.0.0' is not PEP 440-compliant
      [ERROR   ] versioningit: InvalidVersionError: Cannot parse version 'release-2.0.0'
      error: Multiple top-level packages discovered in a flat-layout: ['devtools', 'propkatraj'].

      To avoid accidental inclusion of unwanted files or directories,
      setuptools will not proceed with this build.

      If you are trying to create a single distribution with multiple packages
      on purpose, you should not rely on automatic discovery.
      Instead, consider the following options:

      1. set up custom discovery (`find` directive with `include` or `exclude`)
      2. use a `src-layout`
      3. explicitly set `py_modules` or `packages` with a list of names
  1. need to change how we tag to make versioningit happy
  2. need to fix something related to the package layout
codecov[bot] commented 11 months ago

Codecov Report

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

Comparison is base (a0f8ece) 98.33% compared to head (a64fcca) 98.30%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #65 +/- ## ========================================== - Coverage 98.33% 98.30% -0.03% ========================================== Files 2 2 Lines 60 59 -1 ========================================== - Hits 59 58 -1 Misses 1 1 ```

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IAlibay commented 10 months ago

@orbeckst I think this is good to go?

IAlibay commented 9 months ago

This should be good to go for now @orbeckst - next up let's aim for the latest propka release!

orbeckst commented 9 months ago

Cheers and yes!