bjmorgan / py-sc-fermi / 26174243092

95%

push

github

Make DOS integrations more robust to noise / band-edge effects (#55)

Integrate carrier densities from edos[0] to mid-gap (rather than
terminating at the VBM/CBM indices), so the result is largely
independent of the band-edge index location — for a clean DOS the gap
contributes zero, so noise near the band edges no longer shifts the
integral.

Determine band-edge indices via argmin(|edos - target|) instead of
np.where(...)[0][-1/0], so small energy-grid noise no longer flips
the index by a full grid spacing.

Aligns with pymatgen's FermiDos (materialsproject/pymatgen#3879,
#4240, materialsproject/pymatgen-core#64).

Also: validate edos brackets zero and bandgap <= max(edos); cache
integration indices in __init__; add regression tests for noise
robustness, narrow-gap clamping, and bracket-zero validation.

17 of 18 new or added lines in 1 file covered. (94.44%)

525 of 552 relevant lines covered (95.11%)

5.66 hits per line