deepmodeling / deepmodeling/DeePTB
[Code scan] ABACUS HDF5 reader never loads k-points/eigenvalues due to misspelled key
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- Python
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Description
This issue is part of a Codex global repository scan.
Problem:
The ABACUS HDF5 reader checks for `"kpionts"` but then reads `"kpoints"`. Normal HDF5 files containing `"kpoints"` and `"eigenvalues"` therefore skip band data loading silently.
Code reference:
https://github.com/deepmodeling/deeptb/blob/86c60c73996f0dd961c3138f2e88424382cb734e/dptb/data/dataset/_abacus_dataset.py#L40-L42
Impact:
ABACUS lazy/in-memory datasets can drop k-point and eigenvalue labels even when they are present, which can break or silently degrade band/eigenvalue training and evaluation.
Suggested fix:
Change the key check to `"kpoints" in data`, and consider adding a regression test that creates a minimal HDF5 file with `kpoints` and `eigenvalues`.
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