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increasing the range of the magnetization floattext #447

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merged 1 commit into from
Aug 23, 2023
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AndresOrtegaGuerrero
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This PR increases the value of the magnetization widget, the values -1, 1 were too limited leading to low starting_magnetization values in the pw.x calculation

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codecov bot commented Aug 23, 2023

Codecov Report

Patch and project coverage have no change.

Comparison is base (bd7f39b) 56.52% compared to head (cb59eb3) 56.52%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #447   +/-   ##
=======================================
  Coverage   56.52%   56.52%           
=======================================
  Files          26       26           
  Lines        2321     2321           
=======================================
  Hits         1312     1312           
  Misses       1009     1009           
Flag Coverage Δ
python-3.10 56.52% <ø> (ø)
python-3.8 56.57% <ø> (ø)
python-3.9 56.57% <ø> (ø)

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Files Changed Coverage Δ
src/aiidalab_qe/app/configuration/advanced.py 95.27% <ø> (ø)

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Thanks @AndresOrtegaGuerrero, the change looks good to me.

Just curious why it was set to +-1 in the first place. I am ignorance of the magnetization calculation, is 4 too high, or can be higher, let's see 10?

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@unkcpz So if you check the code it uses input from the workchain initial_magnetic_moments and not directly the values of starting_magnetization. https://aiida-quantumespresso.readthedocs.io/en/latest/tutorials/magnetism.html

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unkcpz commented Aug 23, 2023

My question is more about what is the valid range of this parameter, can it be set to very high? Or usually +1 is enough? Why you want to set it to 4, is because you encounter some magnetic system that is sensitive to the starting magnetization. But I'll merge this anyway. If you need it I am convinced 😄

@unkcpz unkcpz merged commit 2314302 into main Aug 23, 2023
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@unkcpz unkcpz deleted the fix-magnetization branch August 23, 2023 14:13
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2 participants