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ENH: Add a frequency analysis template for CP2K #278

Merged
merged 1 commit into from
Jan 17, 2022
Merged

ENH: Add a frequency analysis template for CP2K #278

merged 1 commit into from
Jan 17, 2022

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BvB93
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@BvB93 BvB93 commented Jan 17, 2022

This PR adds the qmflows.freq.cp2k template, which can be used for performing frequency analyses.
The template is effectively a hybrid of the pre-existing freq.cp2k_mm and singlepoint.cp2k templates.

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codecov bot commented Jan 17, 2022

Codecov Report

Merging #278 (ee3492c) into master (03a658c) will not change coverage.
The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #278   +/-   ##
=======================================
  Coverage   82.02%   82.02%           
=======================================
  Files          41       41           
  Lines        2131     2131           
  Branches      353      353           
=======================================
  Hits         1748     1748           
  Misses        299      299           
  Partials       84       84           
Impacted Files Coverage Δ
src/qmflows/templates/templates.py 100.00% <ø> (ø)

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@BvB93 BvB93 merged commit da7d155 into master Jan 17, 2022
@BvB93 BvB93 deleted the template branch January 17, 2022 16:56
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