ci: try a simple ci.yaml (experiment) #272
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@orbeckst this one puts a smile on my face and makes things a bit simpler, please have a look |
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To summarize that I get it: The new idea is to install the whole testing environment in one go (with the appropriate Python and GROMACS versions and pytest) and in this way
- have a single env.yml file that one can also use conveniently for local testing
- avoid the hacky install of GROMACS that forces the installation of the required python because of the weird/broken dependency resolution around PyPy python 3.9
This looks ok to me. Generally, I like splitting up tasks and debug and monitor separately. But I can get behind 1 and 2 above.
I have some small comments about naming.
The big thing is: Please go through the actions and double check that the correct versions of GROMACS and Python are actually installed. You need to look at the final mamba list to see what's actually in the build environment. Then confirm that this is all correct for the desired entries in our build matrix.
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thanks! |
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Thank you for the feedback 🎉 |
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!