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Updated bench #714

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merged 23 commits into from
Jun 19, 2021
Merged

Updated bench #714

merged 23 commits into from
Jun 19, 2021

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@JensWehner JensWehner commented Jun 11, 2021 •
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updated benchmark script, added gpu support

@JensWehner JensWehner requested a review from felipeZ June 11, 2021 15:42
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@votca-bot changelog: updated benchmark

@JensWehner JensWehner changed the base branch from master to m_refactor June 11, 2021 15:50
@JensWehner JensWehner marked this pull request as draft June 11, 2021 15:57
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Base automatically changed from m_refactor to master June 13, 2021 05:16
@JensWehner JensWehner marked this pull request as ready for review June 13, 2021 17:09
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codecov bot commented Jun 13, 2021 •
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Codecov Report

Merging #714 (7e8f997) into master (00813b9) will decrease coverage by 5.9%.
The diff coverage is 81.4%.

Impacted file tree graph

@@           Coverage Diff            @@
##           master    #714     +/-   ##
========================================
- Coverage    57.3%   51.3%   -6.0%     
========================================
  Files         313     292     -21     
  Lines       32394   27178   -5216     
========================================
- Hits        18568   13958   -4610     
+ Misses      13826   13220    -606
Impacted Files Coverage Δ
include/votca/xtp/bsecoupling.h 100.0% <ø> (ø)
include/votca/xtp/calculatorfactory.h 100.0% <ø> (+60.0%) ⬆️
include/votca/xtp/chargecarrier.h 0.0% <0.0%> (ø)
include/votca/xtp/dftcoupling.h 100.0% <ø> (ø)
include/votca/xtp/energy_costfunction.h 0.0% <0.0%> (ø)
include/votca/xtp/esp2multipole.h 0.0% <0.0%> (ø)
include/votca/xtp/filterfactory.h 100.0% <ø> (ø)
include/votca/xtp/forces.h 0.0% <0.0%> (ø)
include/votca/xtp/geometry_optimization.h 0.0% <0.0%> (ø)
include/votca/xtp/gwbse.h 0.0% <0.0%> (ø)
... and 304 more

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@votca-bot format

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felipeZ
felipeZ suggested changes Jun 17, 2021
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@felipeZ could you review again. Thanks for the really helpful review

@JensWehner JensWehner enabled auto-merge June 18, 2021 23:02
@JensWehner JensWehner merged commit be161bf into master Jun 19, 2021
@JensWehner JensWehner deleted the updated_bench branch June 19, 2021 00:48
votca-bot added a commit to votca/votca that referenced this pull request Jun 19, 2021
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Update xtp submodule (votca/xtp#714)
4112db8
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@felipeZ felipeZ felipeZ approved these changes

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