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Add pore analyser to md kits #172
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There seem to be problems with python3.13: I have added python requirements <=3.12. |
Restarting CI by closing and reopening... (or you could make a minimal change to the PR...) |
@fiona-naughton could you please handle this kit? Feel free to ask me any hole-related questions (or maybe @lilyminium , too?) |
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## str: the development status of the MDAKit | ||
## See https://pypi.org/classifiers/ for development status classifiers. | ||
#development_status: Production/Stable |
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I'd add it — there's no shame in labelling it as alpha or beta. Or stable or mature ;-)
Not sure why Python 3.13 is installed. @IAlibay said on Discord he'll look into it. |
The tests yesterday failed again. Python 3.13 is used and version 0.0.7 is downloaded instead of version 0.0.9. |
@IAlibay is there something that needs to be done in this PR to have your fix take effect? |
@DSeiferth @orbeckst if you merge |
…erth/MDAKits into add_PoreAnalyser_to_MDKits
Thanks @IAlibay. Had to do it locally as there was no update button on GH. Let's see if it dones anything good. |
Fails https://github.com/MDAnalysis/MDAKits/actions/runs/11353355295/job/31578167467?pr=172#step:5:38
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From the error messages I have no idea why the installer is failing. Looking back at b9f0439 I note that it only fixes gh-ci-cron.yaml so I am not even sure how it would affect the running of gh-ci.yaml. |
I opened #213. |
There was a follow-up fix that I did when I fixed the registry entry for zaartraj, but I'll have a look at what's happening here. |
@DSeiferth the pyproject.toml for poreanalyzer states |
…erth/MDAKits into add_PoreAnalyser_to_MDKits
Thanks for spotting this, Irfan. In the requirements.txt file, there was no <1.23 requirement (in the setup file either). Only in the pyproject.toml file. |
mdakit-ci (PoreAnalyser, develop) installs PoreAnalyser==0.0.11 and then fails at this stage: In my CI, the install with python 3.12.7 was successful build (3.12) mdakit-ci (PoreAnalyser, latest) still downloads poreanalyser-0.0.7. |
Co-authored-by: Oliver Beckstein <[email protected]>
Hi MDA community,
I would like to add PoreAnalyser. https://www.sciencedirect.com/science/article/pii/S0006349524004491?via%3Dihub
I have written the tests not with pytest and might need some help with the test section in the metadata file.