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Readd aims magnetism test
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src/atomate2/aims/schemas/calculation.py

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@@ -7,10 +7,11 @@
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from collections.abc import Sequence
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from datetime import datetime, timezone
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from pathlib import Path
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from typing import TYPE_CHECKING, Any, Optional, Union
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from typing import Any, Optional, Union
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import numpy as np
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from ase.spectrum.band_structure import BandStructure
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from emmet.core.math import Matrix3D, Vector3D
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from jobflow.utils import ValueEnum
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from pydantic import BaseModel, Field
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from pymatgen.core import Molecule, Structure
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from pymatgen.io.common import VolumetricData
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from typing_extensions import Self
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if TYPE_CHECKING:
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from emmet.core.math import Matrix3D, Vector3D
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STORE_VOLUMETRIC_DATA = ("total_density",)
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tests/aims/test_flows/test_magnetism.py

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cwd = os.getcwd()
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@pytest.mark.skip(
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reason="pymatgen 2024.11.13 broke this test with ValueError: Structure contains "
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"magnetic moments on both magmom site properties and spin species properties. This "
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"is ambiguous. Remove one or the other."
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)
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# TODO re-attempt to fix and unskip this test
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def test_magnetic_orderings(mock_aims, tmp_path, species_dir, mg2mn4o8):
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parameters = {
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"k_grid": [2, 2, 2],

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