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

[Matthias Klose]

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.py: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: 
AssertionError
______________________ TestVasprun.test_potcar_not_found 
_______________________

self = <tests.io.vasp.test_outputs.TestVasprun 
testMethod=test_potcar_not_found>

     def test_potcar_not_found(self):
         filepath = f"{TEST_FILES_DIR}/vasprun.xml"
         # Ensure no potcar is found and nothing is updated
         with pytest.warns(UserWarning, match="No POTCAR file with 
matching TITEL fields was found in") as warns:
             vasp_run = Vasprun(filepath, parse_potcar_file=".")
 >       assert len(warns) == 2
E       assert 3 == 2
E        +  where 3 = len(WarningsChecker(record=True))

/<<PKGBUILDDIR>>/.pybuild/test_python3.12/tests/io/vasp/test_outputs.py:645: 
AssertionError
_________________________ TestVasprun.test_unconverged 
_________________________

self = <tests.io.vasp.test_outputs.TestVasprun testMethod=test_unconverged>

     def test_unconverged(self):
         filepath = f"{TEST_FILES_DIR}/vasprun.xml.unconverged"
         with pytest.warns(UnconvergedVASPWarning, 
match="vasprun.xml.unconverged is an unconverged VASP run") as warns:
             vasprun_unconverged = Vasprun(filepath, 
parse_potcar_file=False)
 >       assert len(warns) == 1
E       assert 2 == 1
E        +  where 2 = len(WarningsChecker(record=True))

/<<PKGBUILDDIR>>/.pybuild/test_python3.12/tests/io/vasp/test_outputs.py:298: 
AssertionError