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Correct LJ tutorial. #2339

Merged
merged 1 commit into from
Oct 26, 2018
Merged

Correct LJ tutorial. #2339

merged 1 commit into from
Oct 26, 2018

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pkreissl
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Fixes #2315

Description of changes:

  • Increase number of particles and density. The density was quite low (here, density is a number density -- with the current sigma=1 this corresponds to the rather small volume fraction of ~0.07). Without that, the rdf is not relaxed, to such an extend that it does not capture the expected physical form (always above one ...)
    ljtut_bad_rdf
    With this PR, we get
    ljtut_better_rdf
    where also the number of bins for the rdf histogram is slightly increased.
  • skin was defined, but not set in system, now it is.
  • The first matplotlib plot did not show after fist cell evaluation. Fixed by giving the import its own cell.

PR Checklist

  • Tests?
    • Interface
    • Core
  • Docs?

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codecov bot commented Oct 26, 2018

Codecov Report

Merging #2339 into python will increase coverage by <1%.
The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##           python   #2339    +/-   ##
=======================================
+ Coverage      71%     71%   +<1%     
=======================================
  Files         381     381            
  Lines       18915   18915            
=======================================
+ Hits        13566   13587    +21     
+ Misses       5349    5328    -21
Impacted Files Coverage Δ
src/core/layered.cpp 79% <0%> (ø) ⬆️
src/core/tuning.cpp 36% <0%> (+2%) ⬆️
src/core/domain_decomposition.cpp 91% <0%> (+3%) ⬆️
src/core/lattice.cpp 89% <0%> (+6%) ⬆️

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@KaiSzuttor KaiSzuttor added this to the Espresso 4.0.1 milestone Oct 26, 2018
@KaiSzuttor KaiSzuttor merged commit 7e251a2 into espressomd:python Oct 26, 2018
RudolfWeeber pushed a commit to RudolfWeeber/espresso that referenced this pull request Oct 26, 2018
@pkreissl pkreissl deleted the lj_tutorial branch December 3, 2018 13:37
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2 participants