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Update how summary magnetic ordering is determined for electronic structure docs #1171

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merged 2 commits into from
Jan 9, 2025
Merged

Update how summary magnetic ordering is determined for electronic structure docs #1171

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ef7ea4d
set summary magnetic ordering on electronic structure docs using prov…
tsmathis Jan 9, 2025
020486b
update es tests to pass meta_structure explicitly
tsmathis Jan 9, 2025
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10 changes: 7 additions & 3 deletions emmet-core/emmet/core/electronic_structure.py
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Original file line number Diff line number Diff line change
Expand Up @@ -460,7 +460,6 @@ def from_bsdos( # type: ignore[override]
summary_efermi = bs_entry.setyawan_curtarolo.efermi # type: ignore
is_gap_direct = bs_entry.setyawan_curtarolo.is_gap_direct # type: ignore
is_metal = bs_entry.setyawan_curtarolo.is_metal # type: ignore
summary_magnetic_ordering = bs_entry.setyawan_curtarolo.magnetic_ordering # type: ignore

for origin in origins:
if origin["name"] == "setyawan_curtarolo":
Expand All @@ -473,7 +472,6 @@ def from_bsdos( # type: ignore[override]
summary_cbm = dos_cbm
summary_vbm = dos_vbm
summary_efermi = dos_efermi
summary_magnetic_ordering = dos_mag_ordering
is_metal = True if np.isclose(dos_gap, 0.0, atol=0.01, rtol=0) else False

for origin in origins:
Expand All @@ -487,10 +485,16 @@ def from_bsdos( # type: ignore[override]
origin["last_updated"] = new_origin_last_updated
origin["task_id"] = new_origin_task_id

summary_magnetic_ordering = CollinearMagneticStructureAnalyzer(
kwargs["meta_structure"],
round_magmoms=True,
threshold_nonmag=0.2,
threshold=0,
).ordering

return cls.from_structure(
material_id=MPID(material_id),
task_id=summary_task,
meta_structure=structure,
band_gap=summary_band_gap,
cbm=summary_cbm,
vbm=summary_vbm,
Expand Down
2 changes: 2 additions & 0 deletions emmet-core/tests/test_electronic_structure.py
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Original file line number Diff line number Diff line change
Expand Up @@ -40,6 +40,7 @@ def test_from_bsdos_1(bandstructure, dos, structure):
deprecated=False,
setyawan_curtarolo={"mp-1056141": bandstructure},
structures={"mp-1671247": structure, "mp-1056141": structure},
meta_structure=structure,
)

assert str(es_doc.material_id) == "mp-13"
Expand Down Expand Up @@ -80,6 +81,7 @@ def test_from_bsdos_2(bandstructure_fs, dos_fs):
is_metal=True,
deprecated=False,
setyawan_curtarolo={"mp-1612487": bs},
meta_structure=dos.structure,
)

assert str(es_doc.material_id) == "mp-25375"
Expand Down
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