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Gay Berne potential #2424

Merged
merged 9 commits into from
Jan 7, 2019
Merged

Gay Berne potential #2424

merged 9 commits into from
Jan 7, 2019

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RudolfWeeber
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Fixes #2229

@RudolfWeeber RudolfWeeber mentioned this pull request Dec 20, 2018
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codecov bot commented Jan 4, 2019 •
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Codecov Report

Merging #2424 into python will increase coverage by <1%.
The diff coverage is 100%.

Impacted file tree graph

@@           Coverage Diff           @@
##           python   #2424    +/-   ##
=======================================
+ Coverage      72%     72%   +<1%     
=======================================
  Files         393     393            
  Lines       18483   18477     -6     
=======================================
+ Hits        13434   13461    +27     
+ Misses       5049    5016    -33
Impacted Files Coverage Δ
src/core/nonbonded_interactions/gb.hpp 96% <100%> (+94%) ⬆️
src/core/reaction_ensemble.cpp 72% <0%> (-9%) ⬇️
src/core/forces_inline.hpp 72% <0%> (ø) ⬆️

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@fweik fweik merged commit 4f41ee8 into espressomd:python Jan 7, 2019
@fweik fweik added this to the Espresso 4.0.1 milestone Jan 7, 2019
RudolfWeeber added a commit to RudolfWeeber/espresso that referenced this pull request Jan 7, 2019
@RudolfWeeber
Gay Berne potential (espressomd#2424)
0116aa8 
* core: gb refactor

* Work on gb test

* Testsuite: Gay Berne pair potential (no forces/torques)

* Core: Apply corrections suggested in espressomd#2229 to forces/torques

* GAY_BERNE depends on EXPERIMENTAL_FEATURES

* Testsuite: Gay-Berne,  avoid dipole hack to set orientation

* Formatting

* Testsuite: Fix gb energy test (ia deactivation)

* Testsuite: Gay-Berne on 3 cores and silent
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@fweik fweik fweik approved these changes

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Successfully merging this pull request may close these issues.

Bug in the implementation of the Gay-Berne potential
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@RudolfWeeber @fweik