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Add keyword incar_exclude: Sequence[str] = None to fake_run_vasp() #599

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merged 4 commits into from
Oct 30, 2023

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@janosh janosh commented Oct 30, 2023

bbf55d0 fake_run_vasp() add keyword incar_exclude: Sequence[str] = None
b885fcc override LWAVE=True in static1 of MatPesGGAPlusMetaGGAStaticMaker
aeaf023 test_matpes_gga_plus_meta_gga_static_maker assert flow[0].maker.input_set_generator.user_incar_settings["LWAVE"] is True
c2ecc3e fix test_matpes_gga_static_maker using new incar_exclude to skip checking LWAVE

@janosh janosh added enhancement Improvements to existing features testing Test all the things mp MP jobs/workflows labels Oct 30, 2023
@janosh janosh enabled auto-merge October 30, 2023 18:09
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codecov bot commented Oct 30, 2023

Codecov Report

Merging #599 (c2ecc3e) into main (1a8594a) will increase coverage by 0.00%.
Report is 1 commits behind head on main.
The diff coverage is 100.00%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #599   +/-   ##
=======================================
  Coverage   75.53%   75.53%           
=======================================
  Files          83       83           
  Lines        6788     6789    +1     
  Branches     1001     1002    +1     
=======================================
+ Hits         5127     5128    +1     
  Misses       1349     1349           
  Partials      312      312           
Files Coverage Δ
src/atomate2/vasp/flows/matpes.py 84.21% <100.00%> (+0.87%) ⬆️

... and 7 files with indirect coverage changes

@janosh janosh merged commit 1249ee0 into main Oct 30, 2023
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@janosh janosh deleted the fake_run_vasp-incar_exclude branch October 30, 2023 18:14
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