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Fix k-point indicies in sumo-bandstats #169

Merged
merged 1 commit into from
Jul 14, 2022
Merged

Fix k-point indicies in sumo-bandstats #169

merged 1 commit into from
Jul 14, 2022

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utf
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@utf utf commented Jul 14, 2022

The pymatgen logic for extracting branches in the band structure requires duplicating the high-symmetry points. To avoid wasting compute resources on these extra points, sumo-bandplot/bandstats adds this points dynamically rather than including them in the DFT calculation.

However, this means sumo-bandstats reports the wrong indices for the VBM and CBM with respect to the band structure calculation. This PR fixes this behaviour.

Fixes: #167

@utf utf mentioned this pull request Jul 14, 2022
@utf utf merged commit e95398b into master Jul 14, 2022
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sumo-bandstats
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