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Feature/degauss widget pdos tab #833
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Codecov ReportAttention: Patch coverage is
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
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
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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--))
for more information, see https://pre-commit.ci
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approved if you merge my new default value
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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)",
)
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.
This solves the issue of core electron density not displayed before for Au
Now
Before
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