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Remove compensation flag for kinetic pressure contribution #3756

Merged
merged 4 commits into from
Jun 15, 2020
Merged

Remove compensation flag for kinetic pressure contribution #3756

merged 4 commits into from
Jun 15, 2020

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fweik
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@fweik fweik commented Jun 15, 2020

Description of changes:

  • Fixed kinetic pressure compensation in pressure observable
  • Do not depend on NpT instantanuous pressure in pressure observable calc
  • Removed no unneeded v_comp flag for compensated kinetic pressure

@fweik fweik requested a review from jngrad June 15, 2020 15:09
@fweik fweik changed the title Pressure Remove compensation flag for kinetic pressure contributtion Jun 15, 2020
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LGTM

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codecov bot commented Jun 15, 2020

Codecov Report

Merging #3756 into python will increase coverage by 0%.
The diff coverage is 100%.

Impacted file tree graph

@@          Coverage Diff           @@
##           python   #3756   +/-   ##
======================================
  Coverage      89%     89%           
======================================
  Files         552     552           
  Lines       24559   24532   -27     
======================================
- Hits        21886   21875   -11     
+ Misses       2673    2657   -16     
Impacted Files Coverage Δ
src/core/communication.hpp 100% <ø> (ø)
src/core/event.cpp 93% <ø> (-1%) ⬇️
src/core/npt.cpp 88% <ø> (-1%) ⬇️
src/core/Observable_stat.hpp 100% <100%> (ø)
src/core/communication.cpp 94% <100%> (-1%) ⬇️
src/core/pressure.cpp 100% <100%> (+17%) ⬆️
src/core/pressure_inline.hpp 85% <100%> (-1%) ⬇️
src/core/particle_data.cpp 96% <0%> (-1%) ⬇️
src/core/polymer.cpp 98% <0%> (+6%) ⬆️

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@jngrad jngrad added this to the Espresso 4.2 milestone Jun 15, 2020
@jngrad jngrad added the automerge Merge with kodiak label Jun 15, 2020
@jngrad jngrad changed the title Remove compensation flag for kinetic pressure contributtion Remove compensation flag for kinetic pressure contribution Jun 15, 2020
@kodiakhq kodiakhq bot merged commit 560d69d into espressomd:python Jun 15, 2020
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2 participants