aiidateam / aiida-wannier90-workflows

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
http://aiida-wannier90-workflows.readthedocs.io/
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bug fix for gaussian weighted band_distance #29

Closed npaulish closed 1 year ago

npaulish commented 1 year ago

Only computes gaussian weighted band_distance for non shifted Fermi level. This is to prevent numpy warnings due to division by zero when there are no bands close to the shifted Fermi level.

codecov-commenter commented 1 year ago

Codecov Report

Attention: 2 lines in your changes are missing coverage. Please review.

Comparison is base (077dad2) 43.24% compared to head (262cfbd) 43.25%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #29 +/- ## ======================================= Coverage 43.24% 43.25% ======================================= Files 44 44 Lines 4229 4231 +2 ======================================= + Hits 1829 1830 +1 - Misses 2400 2401 +1 ``` | [Files](https://app.codecov.io/gh/aiidateam/aiida-wannier90-workflows/pull/29?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidateam) | Coverage Δ | | |---|---|---| | [.../aiida\_wannier90\_workflows/utils/bands/distance.py](https://app.codecov.io/gh/aiidateam/aiida-wannier90-workflows/pull/29?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidateam#diff-c3JjL2FpaWRhX3dhbm5pZXI5MF93b3JrZmxvd3MvdXRpbHMvYmFuZHMvZGlzdGFuY2UucHk=) | `55.95% <33.33%> (-0.15%)` | :arrow_down: |

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