[Debichem-devel] Bug#1069219: pymatgen ftbfs with Python 3.12

[Benjamin Drung]

On Thu, 18 Apr 2024 07:51:28 +0200 Matthias Klose <doko at debian.org>
wrote:
> Package: src:pymatgen
> Version: 2024.1.27+dfsg1-7
> Severity: important
> Tags: sid trixie ftbfs
> User: debian-python at lists.debian.org
> Usertags: python3.12
> 
> 
> [...]
> =================================== FAILURES 
> ===================================
> ______________________ TestTransformedStructure.test_snl 
> _______________________
> 
> self = <tests.alchemy.test_materials.TestTransformedStructure 
> testMethod=test_snl>
> 
>      def test_snl(self):
>          self.trans.set_parameter("author", "will")
>          with pytest.warns(UserWarning) as warns:
>              snl = self.trans.to_snl([("will", "will at test.com")])
>  >       assert len(warns) == 1, "Warning not raised on type
conversion 
> with other_parameters"
> E       AssertionError: Warning not raised on type conversion with 
> other_parameters
> E       assert 2 == 1
> E        +  where 2 = len(WarningsChecker(record=True))
> 
>
/<<PKGBUILDDIR>>/.pybuild/test_python3.12/tests/alchemy/test_materials.p
y:107: 
> AssertionError
> ____________________ TestLobsterin.test_dict_functionality 
> _____________________
> 
> self = <tests.io.lobster.test_inputs.TestLobsterin 
> testMethod=test_dict_functionality>
> 
>      def test_dict_functionality(self):
>  >       assert self.Lobsterinfromfile.get("COHPstartEnergy") == -15.0
> E       AssertionError: assert None == -15.0
> E        +  where None = <bound method UserDict.get of 
> {'cohpstartenergy': -15.0, 'cohpendenergy': 5.0, 'basisset': 
> 'pbeVaspFit2015', 'gaussian...s'], 'skipdos': True, 'skipcohp': True, 
> 'skipcoop': True, 'skippopulationanalysis': True,
'skipgrosspopulation': 
> True}>('COHPstartEnergy')
> E        +    where <bound method UserDict.get of {'cohpstartenergy': 
> -15.0, 'cohpendenergy': 5.0, 'basisset': 'pbeVaspFit2015', 
> 'gaussian...s'], 'skipdos': True, 'skipcohp': True, 'skipcoop': True, 
> 'skippopulationanalysis': True, 'skipgrosspopulation': True}> = 
> {'cohpstartenergy': -15.0, 'cohpendenergy': 5.0, 'basisset': 
> 'pbeVaspFit2015', 'gaussiansmearingwidth': 0.1, 'basisfun...4s'], 
> 'skipdos': True, 'skipcohp': True, 'skipcoop': True, 
> 'skippopulationanalysis': True, 'skipgrosspopulation': True}.get
> E        +      where {'cohpstartenergy': -15.0, 'cohpendenergy': 5.0,
> 'basisset': 'pbeVaspFit2015', 'gaussiansmearingwidth': 0.1, 
> 'basisfun...4s'], 'skipdos': True, 'skipcohp': True, 'skipcoop': True,
> 'skippopulationanalysis': True, 'skipgrosspopulation': True} = 
> <tests.io.lobster.test_inputs.TestLobsterin 
> testMethod=test_dict_functionality>.Lobsterinfromfile
> 
> .pybuild/test_python3.12/tests/io/lobster/test_inputs.py:1655: 

Please update to pymatgen 2024.5.1. That release contains commit
c1a610c259620509d47ca60db11a4ad32d085994 that adds official support for
Python 3.12.

-- 
Benjamin Drung
Debian & Ubuntu Developer