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Add verbosity option to ASE Calculator #87

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merged 2 commits into from
Oct 19, 2022
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zyt0y
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@zyt0y zyt0y commented Oct 19, 2022

Current ASE-TBlite Calculator does not recognize verbosity option. I have enabled this option in ASE TBlite Calculator.

@awvwgk awvwgk added enhancement New feature or request python Related to the Python API or integration with Python labels Oct 19, 2022
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Please add the verbosity to the default_parameters dict as well.

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codecov bot commented Oct 19, 2022

Codecov Report

Merging #87 (05a9057) into main (aab0205) will increase coverage by 15.17%.
The diff coverage is 100.00%.

@@             Coverage Diff             @@
##             main      #87       +/-   ##
===========================================
+ Coverage   72.49%   87.66%   +15.17%     
===========================================
  Files         125        4      -121     
  Lines       15555      381    -15174     
  Branches     4643        0     -4643     
===========================================
- Hits        11276      334    -10942     
+ Misses       2198       47     -2151     
+ Partials     2081        0     -2081     
Impacted Files Coverage Δ
python/tblite/ase.py 74.41% <100.00%> (+0.30%) ⬆️
src/tblite/api/structure.f90
src/tblite/lapack/getrs.f90
src/tblite/param/repulsion.f90
src/tblite/mesh/lebedev.f90
src/tblite/param.f90
src/tblite/integral/overlap.f90
src/tblite/container/type.f90
src/tblite/os.F90
src/tblite/api/version.f90
... and 112 more

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zyt0y commented Oct 19, 2022

verbosity is now added to doc and default_parameters dict

@zyt0y zyt0y requested a review from awvwgk October 19, 2022 14:51
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Thanks for sharing, looks good to me now.

@awvwgk awvwgk merged commit 44b80d4 into tblite:main Oct 19, 2022
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2 participants