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Reaction ensemble sample with complex reaction and analytical solution #3778

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jonaslandsgesell
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@jonaslandsgesell jonaslandsgesell commented Jun 26, 2020

Add a sample and test case to simulate the reaction 2A + 3B <-> 4C + 1D + 3E and test the final concentrations against the solution from a solver.

@jngrad jngrad force-pushed the reaction_ensemble_example_with_fsolve branch from 69bf525 to 7c129d3 Compare June 26, 2020 10:49
@jngrad jngrad added this to the Espresso 4.2 milestone Jun 26, 2020
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codecov bot commented Jun 26, 2020

Codecov Report

Merging #3778 into python will decrease coverage by 0%.
The diff coverage is n/a.

Impacted file tree graph

@@          Coverage Diff           @@
##           python   #3778   +/-   ##
======================================
- Coverage      89%     89%   -1%     
======================================
  Files         551     551           
  Lines       24462   24462           
======================================
- Hits        21794   21792    -2     
- Misses       2668    2670    +2     
Impacted Files Coverage Δ
src/core/electrostatics_magnetostatics/p3m.cpp 87% <0%> (-1%) ⬇️

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@jngrad jngrad requested a review from fweik June 26, 2020 11:56
@fweik fweik added the automerge Merge with kodiak label Jun 26, 2020
@kodiakhq kodiakhq bot merged commit 0819155 into espressomd:python Jun 26, 2020
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3 participants