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Readd aims magnetism test #1137

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Readd aims magnetism test #1137

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d573f71
Readd aims magnetism test
tpurcell90 Mar 10, 2025
6670b74
Update pymatgen version
tpurcell90 Mar 10, 2025
aca6756
Merge branch 'main' into aims_magnetic_test_unskip
tpurcell90 Mar 10, 2025
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -114,7 +114,7 @@ strict = [
"pydantic-settings==2.7.0",
"pydantic==2.9.2",
"pymatgen-analysis-defects==2024.10.22",
"pymatgen==2024.11.13",
"pymatgen==2025.1.9",
"pymongo==4.10.1",
"python-ulid==3.0.0",
"seekpath==2.1.0",
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6 changes: 2 additions & 4 deletions src/atomate2/aims/schemas/calculation.py
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Expand Up @@ -7,10 +7,11 @@
from collections.abc import Sequence
from datetime import datetime, timezone
from pathlib import Path
from typing import TYPE_CHECKING, Any, Optional, Union
from typing import Any, Optional, Union

import numpy as np
from ase.spectrum.band_structure import BandStructure
from emmet.core.math import Matrix3D, Vector3D
from jobflow.utils import ValueEnum
from pydantic import BaseModel, Field
from pymatgen.core import Molecule, Structure
Expand All @@ -21,9 +22,6 @@
from pymatgen.io.common import VolumetricData
from typing_extensions import Self

if TYPE_CHECKING:
from emmet.core.math import Matrix3D, Vector3D

STORE_VOLUMETRIC_DATA = ("total_density",)


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6 changes: 0 additions & 6 deletions tests/aims/test_flows/test_magnetism.py
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Expand Up @@ -15,12 +15,6 @@
cwd = os.getcwd()


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