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Fixes #103

After the NSCF step, we try to detect whether the system has
a metallic ground-state. In that case, we stop the cycle, as we
cannot estimate the critical electric field, and the finite field
simulations would not converge anyways.

Fixes #103

After the NSCF step, we try to detect whether the system has
a metallic ground-state. In that case, we stop the cycle, as we
cannot estimate the critical electric field, and the finite field
simulations would not converge anyways.
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codecov bot commented Nov 17, 2025

Codecov Report

❌ Patch coverage is 13.33333% with 13 lines in your changes missing coverage. Please review.
✅ Project coverage is 86.24%. Comparing base (3284716) to head (9a6e74f).

Files with missing lines Patch % Lines
src/aiida_vibroscopy/workflows/dielectric/base.py 13.33% 13 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #104      +/-   ##
==========================================
- Coverage   86.67%   86.24%   -0.43%     
==========================================
  Files          34       34              
  Lines        2552     2567      +15     
==========================================
+ Hits         2212     2214       +2     
- Misses        340      353      +13     
Flag Coverage Δ
pytests 86.24% <13.33%> (-0.43%) ⬇️

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@bastonero bastonero merged commit ce961f8 into main Nov 17, 2025
9 of 10 checks passed
@aiida-cla-bot aiida-cla-bot bot locked and limited conversation to collaborators Nov 17, 2025
@bastonero bastonero deleted the dielectric_wc/exit_code_no_gap branch November 17, 2025 10:12
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Add an exit code in DielectricWorkChain if band gap is zero after nscf step

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