From 634494b0984b7adeccf8ea8164861870aa562fb1 Mon Sep 17 00:00:00 2001 From: Eric Taw Date: Wed, 3 Dec 2025 16:22:17 -0500 Subject: [PATCH 1/2] fix relax_maker=None in MagneticOrderingsMaker --- src/atomate2/common/jobs/magnetism.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/atomate2/common/jobs/magnetism.py b/src/atomate2/common/jobs/magnetism.py index 214c6497a7..3033950e8e 100644 --- a/src/atomate2/common/jobs/magnetism.py +++ b/src/atomate2/common/jobs/magnetism.py @@ -128,6 +128,8 @@ def run_ordering_calculations( structure = relax_job.output.structure parent_uuid = relax_job.output.uuid static_job_kwargs["prev_dir"] = relax_job.output.dir_name + else: + structure = struct static_job = static_maker.make(structure, **static_job_kwargs) static_job.append_name(" " + name) From 626d13b0d32a0a5698b67d0b7091be73ce5cd264 Mon Sep 17 00:00:00 2001 From: Eric Taw Date: Wed, 3 Dec 2025 17:03:06 -0500 Subject: [PATCH 2/2] added test case --- tests/vasp/flows/test_magnetism.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/tests/vasp/flows/test_magnetism.py b/tests/vasp/flows/test_magnetism.py index a44e8ee0c2..0f460f8d0e 100644 --- a/tests/vasp/flows/test_magnetism.py +++ b/tests/vasp/flows/test_magnetism.py @@ -9,7 +9,8 @@ from atomate2.common.schemas.magnetism import MagneticOrderingsDocument -def test_magnetic_orderings(mock_vasp, clean_dir, test_dir): +@pytest.mark.parametrize("set_relax_maker_to_none", [False, True]) +def test_magnetic_orderings(mock_vasp, clean_dir, test_dir, set_relax_maker_to_none: bool): structure = Structure.from_file( test_dir / "vasp" @@ -38,8 +39,11 @@ def test_magnetic_orderings(mock_vasp, clean_dir, test_dir): } mock_vasp(ref_paths, fake_run_vasp_kwargs) - - flow = MagneticOrderingsMaker().make(structure) + + if set_relax_maker_to_none: + flow = MagneticOrderingsMaker(relax_maker=None).make(structure) + else: + flow = MagneticOrderingsMaker().make(structure) responses = run_locally(flow, create_folders=True, ensure_success=True)