diff --git a/pyproject.toml b/pyproject.toml index 3aafaeea17..a88d126e53 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -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", diff --git a/src/atomate2/aims/schemas/calculation.py b/src/atomate2/aims/schemas/calculation.py index e485a819f3..62f0e8e10e 100644 --- a/src/atomate2/aims/schemas/calculation.py +++ b/src/atomate2/aims/schemas/calculation.py @@ -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 @@ -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",) diff --git a/tests/aims/test_flows/test_magnetism.py b/tests/aims/test_flows/test_magnetism.py index bf7cf31c5b..7dd0ac9339 100644 --- a/tests/aims/test_flows/test_magnetism.py +++ b/tests/aims/test_flows/test_magnetism.py @@ -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],