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JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
https://jageo.github.io/LobsterPy/
BSD 3-Clause "New" or "Revised" License
74 stars 27 forks source link

Python 3.12 support #282

Closed JaGeo closed 3 months ago

JaGeo commented 3 months ago

@naik-aakash I deactivated flake8 for now. There seems to be an issue with the installation or a bug. My solution for the Python 3.12 compatibility might not be optimal but should work on Linux at least.

naik-aakash commented 3 months ago

@naik-aakash I deactivated flake8 for now. There seems to be an issue with the installation or a bug. My solution for the Python 3.12 compatibility might not be optimal but should work on Linux at least.

Hi @JaGeo , you mean flake8 fails on python 3.12 ?

JaGeo commented 3 months ago

@naik-aakash I deactivated flake8 for now. There seems to be an issue with the installation or a bug. My solution for the Python 3.12 compatibility might not be optimal but should work on Linux at least.

Hi @JaGeo , you mean flake8 fails on python 3.12 ?

Yes, not working. I also cannot fix this very last error. I am not sure if they really drop support for asserting to a Bool?

codecov[bot] commented 3 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 97.37%. Comparing base (55f08a9) to head (2b627fe).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #282 +/- ## ========================================== + Coverage 97.19% 97.37% +0.18% ========================================== Files 12 12 Lines 2672 2671 -1 ========================================== + Hits 2597 2601 +4 + Misses 75 70 -5 ```

:umbrella: View full report in Codecov by Sentry.
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JaGeo commented 3 months ago

@naik-aakash I did it but we have to update "get_lobster_calc_quality_summary" as it raises many warnings.

naik-aakash commented 3 months ago

@naik-aakash I did it but we have to update "get_lobster_calc_quality_summary" as it raises many warnings.

But this is what was expected to raise warnings if certain criteria is not met. Will think of other ways to alert users. At this time I don't have any other idea to do the same. And that particular test was written to check for all warnings specifically. In actual case, this won't happen

JaGeo commented 3 months ago

@naik-aakash I did it but we have to update "get_lobster_calc_quality_summary" as it raises many warnings.

But this is what was expected to raise warnings if certain criteria is not met. Will think of other ways to alert users. At this time I don't have any other idea to do the same. And that particular test was written to check for all warnings specifically. In actual case, this won't happen

No, please check it out. There are warnings about how you test if a value is None. This is only a problem in newer Python versions or during the actions