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nomad-coe / electronic-parsers / 32178655143
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DEFAULT BRANCH: develop
Ran 18 Aug 2026 07:54PM UTC
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Files 203
Run time 1min
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18 Aug 2026 07:48PM UTC coverage: 92.855% (+0.02%) from 92.839%
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Parse VASP zero-weight (hybrid/HSE) band structures

VASP hybrid/HSE band structures are self-consistent runs written as an explicit
k-point list — a weighted SCF mesh followed by a zero-weight band path — with no
`<generation>` block, so `sampling_method` is never set. The parser stored these
as a flat `eigenvalues` table, so `band_structure_electronic` was never created.
Detect the zero-weight tail and promote it to a band structure alongside the
existing `Line-path` handling.

- Segment by high-symmetry labels from `<kpoints_labels>`, where a list-adjacent
  label pair is a branch break; without labels, split where the Cartesian
  k-distance exceeds a threshold.
- Plugin-configurable discontinuity threshold in Å⁻¹
  (`VASPEntryPoint.band_path_discontinuity_threshold`, default 0.1), applied via
  the reciprocal cell, falling back to the entry-point `Field` default when the
  plugin is unregistered (direct/test invocation).
- `_band_path_signals` is fail-safe: skipped for `Line-path` runs, and degrades
  to flat eigenvalues instead of raising on a malformed record.
- Band-structure construction shared across both branches as `VASPParser`
  static methods.

Tested end to end with a trimmed HSE fixture (`Cu3PS4_hybrid_bands`) plus
parametrized unit tests for segmentation, signal derivation, and the threshold
lookup; yields a ~1.6 eV gap where there was previously no band structure.

152 of 158 new or added lines in 3 files covered. (96.2%)

36287 of 39079 relevant lines covered (92.86%)

0.93 hits per line

Uncovered Changes

Lines Coverage ∆ File
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0.71% electronicparsers/vasp/parser.py
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