Register solvation-analysis as MDAKit #67
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| mdanalysis_requires: ">=2.0.0" | ||
| ## List(str): a list of commands to use when attempting to run the MDAKit's tests | ||
| run_tests: | ||
| - pytest solvation_analysis/tests |
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We do not necessarily have your checked-out sources available when the package was conda- or pip-installed. Given that you have the tests included in your package as solvation_analysis.tests try and have pytest find them using --pyargs:
pytest -n auto --pyargs solvation_analysis.tests
(There are shortcomings to using --pyargs in specific cases that @IAlibay knows more about but let's try it for right now. We use it for a bunch of other mdakits.)
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If you package your tests then yes, here you should try to use --pyargs, the issue with using pyargs is mostly limited to if you're using custom plugins, but those are usually for internal testing use.
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Got it to work and changed in the commit, thanks y'all.
| ## release of the code. Note: only one installation method can currently | ||
| ## be defined. We suggest using conda/mamba where possible. | ||
| install: | ||
| - mamba install -c conda-forge solvation_analysis "pandas<2" |
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See: MDAnalysis/solvation-analysis#93
Ideally if you can either pin your recipees or fix the bug & do a release that would be great, we probably can't have the pandas pin in the install tagline.
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@orionarcher please review
- updates in the Python package: PR pin pandas<2.1 and add cron trigger to CI solvation-analysis#92
- update to the conda recipe: pin pandas <2.1 conda-forge/solvation_analysis-feedstock#8
Then we can remove the pin here and get this done.
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Once the other PRs have been addressed, we remove the pin from here
| - mamba install -c conda-forge solvation_analysis "pandas<2" | |
| - mamba install -c conda-forge solvation_analysis |
I hope that the conda-forge PR is reviewed in time so that cf can build an updated package before our Thu 9/21 deadline.
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@orionarcher we'd really like to get solvation-analysis into the registry before the UGM as it would make for an excellent example. For this to work, we have a merge deadline of Thursday 9/21. Would you be able to make some time to have a look at the relevant PRs mentioned above and work with us to get your kit registered? |
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@orbeckst Since everything has now been addressed I'm going to discard your review and merge (that way we can quickly tell if anything will fall apart on deployment). |
Thanks for the straightfoward tutorial, this was a painless process.
My one question is regarding the
run_testscommand. Where should this command be executed from? I've written it to be executed from package root. I am a bit confused by thepytest --pyargs propkatraj.testssyntax in the example.