Fix TestMPResterNewBasic + AseAtomsAdaptor test errors and TransformedStructure.from_snl overwriting hist variable#3362
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…_computed_file_hash should be md5_header_hash
janosh
added
tests
…ecorator added to AseAtomsAdaptor
structure = aio.AseAtomsAdaptor.get_structure(atoms)
janosh
commented
Sep 30, 2023
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| # NOTE: If making notable changes to this class, please ping @Andrew-S-Rosen on GitHub. | ||
| # There are some subtleties in here, particularly related to spins/charges. | ||
| @requires(ase_loaded, "ASE needs to be installed.") |
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@Andrew-S-Rosen @shyuep I had to revert the @requires decorator added to AseAtomsAdaptorin in #3359 because it breaks the staticmethod namespace resolution below Python 3.10.
with pytest.raises(AttributeError, match="summary is not an attribute"): E Failed: DID NOT RAISE <class 'AttributeError'>
janosh
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TransformedStructure.from_snl overwriting hist variableTestMPResterNewBasic + AseAtomsAdaptor test errors and TransformedStructure.from_snl overwriting hist variable
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d919b59 fix typos
c1c9a10 fix for loop overwriting hist variable in TransformedStructure.from_snl
596a56e fix TestVasprun.test_update_potcar using wrong PotcarSingle hash: md5_computed_file_hash should be md5_header_hash