Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
https://gromacswrapper.readthedocs.org
GNU General Public License v3.0
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ci: try a simple ci.yaml (experiment) #272

Closed jandom closed 10 months ago

jandom commented 10 months ago

When setting up to work on this repo, I found the setup very challenging. There is no setup script, so I worked based on what the ci.yaml does – and that contained a number of curveballs. Luckily things can be simplified and everything still works!

codecov[bot] commented 10 months ago

Codecov Report

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

Comparison is base (9ecbdea) 69.26% compared to head (333beba) 69.26%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #272 +/- ## ======================================= Coverage 69.26% 69.26% ======================================= Files 22 22 Lines 3966 3966 Branches 717 717 ======================================= Hits 2747 2747 Misses 1038 1038 Partials 181 181 ```

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jandom commented 10 months ago

@orbeckst this one puts a smile on my face and makes things a bit simpler, please have a look

orbeckst commented 10 months ago

thanks!

jandom commented 10 months ago

Thank you for the feedback 🎉