Fix for reading spinful CHG/CHGCAR

[tfrederiksen]

I encountered a problem when reading spinful CHG and CHGCAR files. I'm unsure if the file formats could have changed, but as far as I can see, in VASP version 5.4.4 only the latter format contains "augmentation occupancies" blocks.

I also added a couple of new tests with a nitric oxide molecule in the cell.

• Closes #x
• Added tests for new/changed functions?
• Ran isort . and black . [24.2.0] at top-level
• Documentation for functionality in docs/
• Changes documented in CHANGELOG.md

[zerothi]

Some minor points that isn't fully clear to me, and most likely this part of the code was never tested: https://app.codecov.io/gh/zerothi/sisl/blob/main/src%2Fsisl%2Fio%2Fvasp%2Fchg.py#L76 ;)
So it could be it should always be used!

[tfrederiksen]

Some minor points that isn't fully clear to me, and most likely this part of the code was never tested: https://app.codecov.io/gh/zerothi/sisl/blob/main/src%2Fsisl%2Fio%2Fvasp%2Fchg.py#L76 ;) So it could be it should always be used!

OK I see.

Could you bump sisl-files so the coverage tests will run after a rebase?

[tfrederiksen]

Could you bump sisl-files so the coverage tests will run after a rebase?

Can I actually do it? (would like to know)

[zerothi]

Could you bump sisl-files so the coverage tests will run after a rebase?

Can I actually do it? (would like to know)

you should do it in this branch :)

[tfrederiksen]

you should do it in this branch :)

Can you guide me how to do it?

[zerothi]

something like this:

cd <root sisl folder>
git submodule init # if files doesn't already exist and is populated
cd files
git pull
cd ..
git add files

done

[zerothi]

The idea is that the submodule should be understood as a file, the content being the commit hash. :)

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 86.66%. Comparing base (7dfe0ea) to head (f3bb97c).
Report is 12 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #717      +/-   ##
==========================================
- Coverage   86.67%   86.66%   -0.02%     
==========================================
  Files         399      399              
  Lines       50718    50773      +55     
==========================================
+ Hits        43960    44001      +41     
- Misses       6758     6772      +14     

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