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[WIP] Electronic structure revamp #1400

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[WIP] Electronic structure revamp #1400

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aa91da5
fix up the obtain kpoints methods, add attr for path types
esoteric-ephemera Mar 17, 2026
aa50a7a
severely revise k-path inference
esoteric-ephemera Mar 18, 2026
8238f74
add scf line mode task type for meta-gga + hybrid band structure calcs
esoteric-ephemera Mar 18, 2026
6a94181
doc + mypy
esoteric-ephemera Mar 19, 2026
3a776c2
fix builders integration with new path type determination
esoteric-ephemera Mar 19, 2026
41c90f1
add fallback checking based on labels
esoteric-ephemera Mar 19, 2026
eaee31d
tests + bug fixes
esoteric-ephemera Mar 19, 2026
324b1c2
no breaking change
esoteric-ephemera Mar 19, 2026
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3 changes: 2 additions & 1 deletion emmet-api/emmet/api/routes/materials/electronic_structure/query_operators.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,8 @@
from pymatgen.core.periodic_table import Element
from pymatgen.electronic_structure.core import OrbitalType, Spin

from emmet.core.electronic_structure import BSPathType, DOSProjectionType
from emmet.core.band_theory import BSPathType
from emmet.core.electronic_structure import DOSProjectionType
from emmet.core.mpid import MPID, AlphaID


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7 changes: 3 additions & 4 deletions emmet-api/tests/materials/electronic_structure/test_query_operators.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6,10 +6,9 @@
DOSDataQuery,
ObjectQuery,
)
from emmet.core.electronic_structure import (
BSPathType,
DOSProjectionType,
)

from emmet.core.band_theory import BSPathType
from emmet.core.electronic_structure import DOSProjectionType

from pymatgen.analysis.magnetism.analyzer import Ordering
from pymatgen.core.periodic_table import Element
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8 changes: 4 additions & 4 deletions emmet-builders/emmet/builders/materials/electronic_structure.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer

from emmet.builders.utils import query_open_data
from emmet.core.band_theory import get_path_from_bandstructure, obtain_path_type
from emmet.core.band_theory import obtain_path_type
from emmet.core.electronic_structure import ElectronicStructureDoc
from emmet.core.utils import jsanitize

Expand Down Expand Up @@ -466,11 +466,11 @@ def _update_materials_doc(self, mat_id):
}

try:
bs_type = next(
bs_type, _, _ = next(
obtain_path_type(
labels_dict,
bs.structure,
get_path_from_bandstructure(bs),
[kpt.frac_coords for kpt in bs.kpoints],
user_kpoint_labels=labels_dict,
)
)
except Exception:
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