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bug fixes of gw2wannier90.py & k_mapper.py #294

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merged 11 commits into from
Dec 4, 2019

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qiaojunfeng
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This pull request contains:

  1. bug fix for gw2wannier90.py when transforming spn file, originally proposed in Issue in formatted spn format #293
  2. transforms gw2wannier90.py & k_mapper.py to python 3 syntax.
  3. scripts formatted by yapf
  4. minor fixes to make the script easier to use
  5. add an option write_formatted to select whether to output formatted or unformatted files when the input files are unformatted
  6. add non-collinear support for UNK files

Have been tested on example23 with and without spin-orbit coupling, works fine on both formatted & unformatted spn, uHu, uIu, and UNK files, and non-collinear UNK files.

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codecov bot commented Oct 8, 2019

Codecov Report

Merging #294 into develop will not change coverage.
The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##           develop    #294   +/-   ##
=======================================
  Coverage     65.6%   65.6%           
=======================================
  Files           29      29           
  Lines        17938   17938           
=======================================
  Hits         11768   11768           
  Misses        6170    6170

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@giovannipizzi
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@AntimoMarrazzo @stepan-tsirkin could you give a look to this PR and confirm that for you it's ok? Thanks!

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@stepan-tsirkin stepan-tsirkin left a comment

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It has been a while since I wrote the code, and I have not used it almost since then. The changes look correct, and I believe that Junfeng tested the script. I agree that there was a bug in writing spn file.
Thank you for fixing the bug and decorating the script. I am glad that my old script has its own life.

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OK to merge.

@giovannipizzi giovannipizzi merged commit b476df3 into wannier-developers:develop Dec 4, 2019
@qiaojunfeng qiaojunfeng deleted the gw2wannier90 branch January 23, 2020 10:38
manxkim pushed a commit to manxkim/wannier90 that referenced this pull request Jan 10, 2021
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4 participants