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Fix python3.12 build failure#79

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awvwgk merged 5 commits intodftd3:mainfrom
wangenau:main
Sep 2, 2024
Merged

Fix python3.12 build failure#79
awvwgk merged 5 commits intodftd3:mainfrom
wangenau:main

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@wangenau
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@wangenau wangenau commented Aug 30, 2024

This should fix #62.

setuptools is now a required build dependency for Python 3.12, see https://cffi.readthedocs.io/en/stable/whatsnew.html#v1-16-0.

It wasn't super clear to me how the wheels that land on PyPI are generated. To test this I downloaded the current source distribution, modified the pyproject.toml file, and tested that the installation works.
Someone needs to make sure that this also works with your workflow/in the CI.

The same patch should be applicable to dftd4 and tblite.

Linked issues for reference: tblite/tblite#195 tblite/tblite#198

While at it, I have also updated the usage of random calls to replace some deprecated function calls.

I will have no access to the internet for the next two weeks and probably won't reply on this PR, sorry for that.

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codecov bot commented Aug 30, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 50.24%. Comparing base (3a50cbd) to head (e0f899c).
Report is 15 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #79      +/-   ##
==========================================
+ Coverage   48.63%   50.24%   +1.60%     
==========================================
  Files          34       24      -10     
  Lines        3707     2448    -1259     
  Branches     1518      987     -531     
==========================================
- Hits         1803     1230     -573     
+ Misses       1207      877     -330     
+ Partials      697      341     -356     

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@awvwgk awvwgk merged commit 5024500 into dftd3:main Sep 2, 2024
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Building wheels with Python 3.12 fails

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