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[WIP] Fix relax_maker=None in MagneticOrderingsMaker #1339

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[WIP] Fix relax_maker=None in MagneticOrderingsMaker #1339

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634494b
fix relax_maker=None in MagneticOrderingsMaker
Dec 3, 2025
626d13b
added test case
Dec 3, 2025
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2 changes: 2 additions & 0 deletions src/atomate2/common/jobs/magnetism.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
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10 changes: 7 additions & 3 deletions tests/vasp/flows/test_magnetism.py
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Expand Up @@ -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"
Expand Down Expand Up @@ -38,8 +39,11 @@ def test_magnetic_orderings(mock_vasp, clean_dir, test_dir):
}

mock_vasp(ref_paths, fake_run_vasp_kwargs)
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@esoteric-ephemera esoteric-ephemera Dec 4, 2025

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You might have the issue with POSCAR because the tests include test data for relaxations - if set_relax_maker_to_none is True, then the test data for the relaxes shouldn't be there (I think, just a hunch)


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)

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