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Feature/degauss widget pdos tab #833

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merged 9 commits into from
Oct 2, 2024

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AndresOrtegaGuerrero
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@AndresOrtegaGuerrero AndresOrtegaGuerrero commented Sep 30, 2024

This tab includes a degauss widget to the pdos plugin
This useful for some case where the PDOS calculation doesnt obtain some projections (is a projwfc,x bug , that Giovanni mentioned) , this is a way around to avoid this.

image

This solves the issue of core electron density not displayed before for Au

Now
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Before
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This PR is quite important since it also affects states around fermi level like in this case , if you noticed there are some missing states in the pdos

image

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codecov bot commented Sep 30, 2024

Codecov Report

Attention: Patch coverage is 63.63636% with 8 lines in your changes missing coverage. Please review.

Project coverage is 67.92%. Comparing base (986c0d9) to head (9c878d5).
Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
src/aiidalab_qe/plugins/pdos/setting.py 64.70% 6 Missing ⚠️
src/aiidalab_qe/plugins/pdos/workchain.py 60.00% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #833      +/-   ##
==========================================
- Coverage   67.94%   67.92%   -0.03%     
==========================================
  Files          49       49              
  Lines        4361     4383      +22     
==========================================
+ Hits         2963     2977      +14     
- Misses       1398     1406       +8     
Flag Coverage Δ
python-3.11 67.92% <63.63%> (-0.03%) ⬇️
python-3.9 67.95% <63.63%> (-0.03%) ⬇️

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@cpignedoli cpignedoli left a comment

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The PDOS smearing affects both DOS and PDOS so teh name of teh widget shoudl be different.
-it must be NOT active by default
-It should have a default value that provides similar results compared to default tetraedron parameters (so something close to 0.005 for protocol moderate --I tested Au for this--))

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@cpignedoli cpignedoli left a comment

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approved if you merge my new default value

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@mikibonacci mikibonacci left a comment

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Hi @AndresOrtegaGuerrero, thank you for the PR.
For me it can be merged, I just left a small comment (nothing relevant actually).

style={"description_width": "initial"},
)
self.pdos_degauss_eV = ipw.HTML()
self.pdos_degauss_eV.value = (
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why not

self.pdos_degauss_eV = ipw.HTML(
              value = f"({self.pdos_degauss.value * RYDBERG_TO_EV:.4f} eV)",
)

@AndresOrtegaGuerrero AndresOrtegaGuerrero merged commit d91e8ac into main Oct 2, 2024
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@AndresOrtegaGuerrero AndresOrtegaGuerrero deleted the feature/degauss_widget_pdos_tab branch October 2, 2024 15:25
@AndresOrtegaGuerrero AndresOrtegaGuerrero linked an issue Oct 3, 2024 that may be closed by this pull request
edan-bainglass added a commit to edan-bainglass/aiidalab-qe that referenced this pull request Oct 24, 2024
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Improve the pdos plot
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