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restructuring the read_scf for stdoutSileSiesta #919

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Merged
merged 1 commit into from
May 14, 2025
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zerothi
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@zerothi zerothi commented May 14, 2025

This fixes #918 which cause erroneous reads because some details are stored after the scf: key.
Essentially the spin moment is consistently written after.

The current approach in read_scf, is to read data until it hits the same data-key again, at which point it serializes the data and stores it for further processing.

The logic has been streamlined and it should be simpler to follow and edit.

This fixes #918 which cause erroneous reads because
some details are stored *after* the scf: key.
Essentially the spin moment is consistently written
after.

The current approach in read_scf, is to read data until
it hits the same data-key *again*, at which point it
serializes the data and stores it for further processing.

The logic has been streamlined and it should be simpler to follow
and edit.

Signed-off-by: Nick Papior <[email protected]>
@zerothi zerothi merged commit 3152e9f into main May 14, 2025
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@zerothi zerothi deleted the 918-fix-read_scf branch May 14, 2025 10:20
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codecov bot commented May 14, 2025

Codecov Report

Attention: Patch coverage is 62.50000% with 39 lines in your changes missing coverage. Please review.

Project coverage is 86.96%. Comparing base (a4945e4) to head (ddea8c7).
Report is 2 commits behind head on main.

Files with missing lines Patch % Lines
src/sisl/io/siesta/stdout.py 62.50% 39 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #919      +/-   ##
==========================================
+ Coverage   86.93%   86.96%   +0.02%     
==========================================
  Files         408      408              
  Lines       53836    53857      +21     
==========================================
+ Hits        46805    46838      +33     
+ Misses       7031     7019      -12     

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siesta.stdout reading scf fails with spin-moment
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