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removing force_parity from create_kpoints_from_distance #598

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merged 4 commits into from
Jan 24, 2024

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AndresOrtegaGuerrero
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This allows the app to follow the same logic of aiida-quantumespresso plugin, therefore displaying the final kpoint mesh as in the calculation

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codecov bot commented Jan 23, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (c9d010a) 80.86% compared to head (45189c0) 80.86%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #598   +/-   ##
=======================================
  Coverage   80.86%   80.86%           
=======================================
  Files          49       49           
  Lines        3429     3429           
=======================================
  Hits         2773     2773           
  Misses        656      656           
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python-3.10 80.86% <100.00%> (ø)
python-3.8 80.91% <100.00%> (ø)
python-3.9 80.91% <100.00%> (ø)

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@unkcpz
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unkcpz commented Jan 24, 2024

This allows the app to follow the same logic of aiida-quantumespresso plugin

Hi @AndresOrtegaGuerrero, what you mean of "same logic"? I look at the function in aiida-quantumespresso, but it has no default value defined for force_parity. https://github.com/aiidateam/aiida-quantumespresso/blob/c44faadc7c11f7118290cf1b7affe49313bd4467/src/aiida_quantumespresso/calculations/functions/create_kpoints_from_distance.py#L7

@AndresOrtegaGuerrero
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@unkcpz in the base workchain, https://github.com/aiidateam/aiida-quantumespresso/blob/main/src/aiida_quantumespresso/workflows/pw/base.py#L7

thats why the value we display is not necessarily the one is being used in the calculations since it should be force_parity false

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Thanks!

@unkcpz unkcpz merged commit 1818b17 into main Jan 24, 2024
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@unkcpz unkcpz deleted the fix_parity_kpointsmesh branch January 24, 2024 20:43
unkcpz pushed a commit to unkcpz/aiidalab-qe that referenced this pull request Jan 25, 2024
Use the same default value as of the aiida-quantumespresso plugin, therefore displaying the final kpoint mesh as in the calculation.
@unkcpz unkcpz added this to the v2023.10.x milestone Jan 25, 2024
unkcpz added a commit that referenced this pull request Jan 25, 2024
* Remove the load_profile warning by move it to front (#599)
* removing force_parity from create_kpoints_from_distance (#598)
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2 participants