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Allow reading forces from transiesta in output file #504

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merged 1 commit into from
Nov 7, 2022

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pfebrer
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@pfebrer pfebrer commented Nov 7, 2022

In transiesta runs, both siesta and transiesta forces are written to the output file. I don't know if the siesta forces make any sense, but those are what the outSile.read_force function read.

For transiesta runs, it should read the ts forces. I just added an argument to specify that you want "ts" forces and it works, but perhaps outSile should be able to determine if it is a siesta or transiesta run?

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pfebrer commented Nov 7, 2022

I could not add tests because there are no TS runs with forces in sisl-files.

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codecov bot commented Nov 7, 2022

Codecov Report

Merging #504 (fecf3ce) into main (78d8bed) will increase coverage by 0.01%.
The diff coverage is 98.59%.

@@            Coverage Diff             @@
##             main     #504      +/-   ##
==========================================
+ Coverage   86.97%   86.98%   +0.01%     
==========================================
  Files         346      346              
  Lines       44481    44534      +53     
==========================================
+ Hits        38686    38740      +54     
+ Misses       5795     5794       -1     
Impacted Files Coverage Δ
sisl/orbital.py 95.17% <95.83%> (+0.39%) ⬆️
sisl/constant.py 85.71% <100.00%> (+0.42%) ⬆️
sisl/io/siesta/out.py 74.74% <100.00%> (ø)
sisl/tests/test_orbital.py 100.00% <100.00%> (ø)

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@zerothi
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zerothi commented Nov 7, 2022

Great! In the other read routines we use key for specification on which run type it is. I think it is best if all are the same.

Regarding automatically figuring out the run, hmm... That should also affect all the other routines no?

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pfebrer commented Nov 7, 2022

That should also affect all the other routines no?

Yes , that's why I went with the easy path :)

@zerothi zerothi merged commit 06d8e63 into zerothi:main Nov 7, 2022
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2 participants