Future-proofing the CI against future Python versions#1372
Future-proofing the CI against future Python versions#1372Iximiel wants to merge 2 commits intoplumed:masterfrom
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| metatomic-torch>=0.1.3,<0.2 | ||
| featomic-torch==0.7.0 |
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Having these dependencies specified here instead of the CI workflow only still feels weird to me (these are mainly here for easier CI building); but I can also see a point in having it consistent with the rest of the dependencies specifications, so I'll let you make a call here!
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My idea was that this requirements should only be called in the CI (or when you want to run the tests, from what I understood) the 'plain' requirements.txt is the one to be used by the user.
From your comment I feel like this is not clear enough. Do you think that if I call this "ci_packages.txt" (or "test_packages.txt") this will create less confusion?
Maybe also by adding a few lines of explanation to the md file with the instructions?
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I think I understood that part, but for me such a file should not be in src, but rather in ci or .github/workflow. It does not matter too much anyway 😅
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ok, then I'll move the requirements in the .ci directory
I am force pushing the change, so we might lose this conversation
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Description
This is the finalization of the work I did in #1363, and that @Luthaf started in #1350
This is a big PR, so a few word to explain this:
pip install ., with no preparation steps. Or it can be build withpython -m build ., but this will need the user to install thebuildas it is done in the CIpython/onlyBuild.shfile, so that modifications can propagate easilyPlumed.his a link in the python interface now (and I do a few shenanigans to make it works withmake install)configureandconfigure.aclinuxWFand the newpythonWFand so that modifications in configuration can be propagated with less headachepythonWFwill install a basic version of plumed and then test all the python related things on various python versions. This will help when inevitably python 3.1{0..9} will go EOL in the main WF@Luthaf Are you ok with the changes in pytorch? I think I addressed your concerns in the previous PR, but I still separated them in a commit, so that they are more accessible to be checked/modified.
Target release
I would like my code to appear in release v2.11
Type of contribution
Copyright
COPYRIGHTfile with the correct license information. Code should be released under an open source license. I also used the commandcd src && ./header.sh mymodulenamein order to make sure the headers of the module are correct.Tests