From d573f713974e4255b2e4e7c75860b0d4d67d0832 Mon Sep 17 00:00:00 2001 From: Tom Purcell Date: Mon, 10 Mar 2025 10:31:25 -0700 Subject: [PATCH 1/4] Readd aims magnetism test --- src/atomate2/aims/schemas/calculation.py | 6 ++---- tests/aims/test_flows/test_magnetism.py | 6 ------ 2 files changed, 2 insertions(+), 10 deletions(-) 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], From 6670b74ae6192b4fa01b922f4346fb2252c7abcd Mon Sep 17 00:00:00 2001 From: Tom Purcell Date: Mon, 10 Mar 2025 12:01:11 -0700 Subject: [PATCH 2/4] Update pymatgen version --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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", From 1d569b6047eb57c38aef7c6826c5e593186c8a2a Mon Sep 17 00:00:00 2001 From: Tom Purcell Date: Tue, 19 Aug 2025 08:08:03 -0700 Subject: [PATCH 3/4] Fixes magnetic test if latest pymatgen/pymatgen-io-aims installed --- pyproject.toml | 1 + tests/aims/species_dir/light/25_Mn_default | 6 +++--- tests/aims/test_flows/test_magnetism.py | 6 +++--- .../relax_1_3_(fm)/inputs/control.in.gz | Bin 1659 -> 1662 bytes .../relax_2_3_(afm)/inputs/control.in.gz | Bin 1659 -> 1662 bytes .../relax_3_3_(afm)/inputs/control.in.gz | Bin 1659 -> 1662 bytes .../static_1_3_(fm)/inputs/control.in.gz | Bin 1627 -> 1628 bytes .../static_2_3_(afm)/inputs/control.in.gz | Bin 1627 -> 1628 bytes .../static_3_3_(afm)/inputs/control.in.gz | Bin 1627 -> 1628 bytes 9 files changed, 7 insertions(+), 6 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 9397d92666..0262713b7c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -40,6 +40,7 @@ dependencies = [ [project.optional-dependencies] abinit = ["abipy>=0.9.3"] +aims = ["pymatgen-io-aims>=0.0.3"] amset = ["amset>=0.4.15", "pydash"] cclib = ["cclib"] mp = ["mp-api>=0.37.5"] diff --git a/tests/aims/species_dir/light/25_Mn_default b/tests/aims/species_dir/light/25_Mn_default index 700d08cdec..898c9e8d49 100644 --- a/tests/aims/species_dir/light/25_Mn_default +++ b/tests/aims/species_dir/light/25_Mn_default @@ -69,9 +69,9 @@ # hydro 5 g 10.8 # hydro 3 s 3.8 # "Third tier" - improvements: -1.38 meV to -0.13 meV -# hydro 5 p 8.6 -1.38 meV -# hydro 6 h 16 -0.73 meV -# hydro 3 d 10.8 -0.43 meV +# hydro 5 p 8.6 +# hydro 6 h 16 +# hydro 3 d 10.8 # hydro 5 f 6.8 # forced: -0.26 meV # hydro 5 g 6.4 # forced: -0.21 meV # hydro 5 s 9.8 # forced: -0.13 meV diff --git a/tests/aims/test_flows/test_magnetism.py b/tests/aims/test_flows/test_magnetism.py index 7dd0ac9339..dc44fed94e 100644 --- a/tests/aims/test_flows/test_magnetism.py +++ b/tests/aims/test_flows/test_magnetism.py @@ -15,7 +15,7 @@ cwd = os.getcwd() -def test_magnetic_orderings(mock_aims, tmp_path, species_dir, mg2mn4o8): +def test_magnetic_orderings(mock_aims, species_dir, mg2mn4o8): parameters = { "k_grid": [2, 2, 2], "species_dir": (species_dir / "light").as_posix(), @@ -44,9 +44,9 @@ def test_magnetic_orderings(mock_aims, tmp_path, species_dir, mg2mn4o8): flow = maker.make(mg2mn4o8) - os.chdir(tmp_path) + # os.chdir(tmp_path) responses = run_locally(flow, create_folders=True, ensure_success=True) - os.chdir(cwd) + # os.chdir(cwd) final_output = responses[flow.jobs[-1].uuid][1].output diff --git a/tests/test_data/aims/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/control.in.gz b/tests/test_data/aims/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/control.in.gz index 70e55145e3dd0d29d53db16a63ca53cd7f1bdc01..796eb376a6d454b8a9d81c8740c9e8fb6d7a309a 100644 GIT binary patch delta 436 zcmV;l0Zab-4E_uXABzYGwuPf;00XfK*93pb%|(40Cn}%@u=CW0Wn%LZ;~kPE?6mWKdO1iBDvOqekx_OkExt^q2qxI; 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