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ENH: Add settings for manual choice of XC functionals for GGA, MGGA and hybrids #356

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merged 4 commits into from
Feb 10, 2022

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@BvB93 BvB93 commented Feb 8, 2022

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codecov bot commented Feb 8, 2022

Codecov Report

Merging #356 (b29eee7) into master (0c716c1) will increase coverage by 0.15%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #356      +/-   ##
==========================================
+ Coverage   81.30%   81.45%   +0.15%     
==========================================
  Files          26       26              
  Lines        1658     1672      +14     
  Branches      232      236       +4     
==========================================
+ Hits         1348     1362      +14     
  Misses        272      272              
  Partials       38       38              
Impacted Files Coverage Δ
nanoqm/workflows/schemas.py 93.02% <ø> (ø)
nanoqm/workflows/input_validation.py 91.19% <100.00%> (+0.71%) ⬆️
nanoqm/workflows/templates.py 96.00% <100.00%> (+0.16%) ⬆️

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@BvB93 BvB93 marked this pull request as ready for review February 9, 2022 11:51
@BvB93 BvB93 requested a review from iinfant76 February 9, 2022 11:58
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BvB93 commented Feb 9, 2022

@iinfant76 feel free to merge if you think it's ready.

@BvB93 BvB93 merged commit 22f08fe into master Feb 10, 2022
@BvB93 BvB93 deleted the xc branch February 10, 2022 12:47
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