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spglib attr updates #943

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Simple changes to accommodate updates to spglib's get_symmetry_dataset method in 2.5.0, which requires dot-access rather than dict-key access. Also pins the minimum version of spglib to account for this change.

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spglib is a regular, not a build time dep. add it here

"pymatgen >= 2023",

@janosh janosh added the dependencies Issues or PRs that regard dependencies label Aug 23, 2024
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@janosh my bad, fixed!

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thanks a lot @esoteric-ephemera! 👍

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janosh commented Aug 23, 2024

@esoteric-ephemera unfortunately it's installing 2.4 in CI, not 2.5 because of

need to update (or delete) those files as well

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janosh commented Aug 23, 2024

some tests are genuinely failing, apparently due to a discontinued/moved superconductivity2018 website. don't look that important, i think we can pytest.mark.skip(reason="...") these for now

_______________ MatminerDatasetsTest.test_superconductivity2018 ________________

self = <matminer.datasets.tests.test_datasets.MatminerDatasetsTest testMethod=test_superconductivity2018>

    def test_superconductivity2018(self):
        object_headers = ["composition"]
        numeric_headers = ["Tc"]
    
>       self.universal_dataset_check("superconductivity2018", object_headers, numeric_headers)

matminer/datasets/tests/test_datasets.py:643: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
matminer/datasets/tests/test_datasets.py:[79](https://github.com/hackingmaterials/matminer/actions/runs/10530585976/job/29182138461?pr=943#step:8:80): in universal_dataset_check
    self.assertTrue(download_page.ok)
E   AssertionError: False is not true

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Really weird - the tests all pass on my side, and for 3.10 (also manually checked the download links). Added the option to repeat trying the connection a few times in the test to see if any pass

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janosh commented Aug 24, 2024

in case you want to to exclude .DS_store to your global gitignore, something like this should do it (didn't test)

git config --global core.excludesfile ~/.gitignore_global && echo .DS_Store >> ~/.gitignore_global

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