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Diamond Polymers in Python #3477

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merged 6 commits into from
Feb 13, 2020

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christophlohrmann
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@christophlohrmann christophlohrmann commented Feb 12, 2020

Fixes #3459, Fixes #2897

Description of changes:

  • Moved particle creation and bond assignment code to python
  • removed counter-ion insertion
  • added test for diamond polymer
  • renamed polymer.positions() -> polymer.linear_polymer_positions()

PR Checklist

  • Tests?
    • Interface
    • Core
  • Docs?

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codecov bot commented Feb 12, 2020

Codecov Report

Merging #3477 into python will increase coverage by <1%.
The diff coverage is 62%.

Impacted file tree graph

@@           Coverage Diff           @@
##           python   #3477    +/-   ##
=======================================
+ Coverage      86%     87%   +<1%     
=======================================
  Files         536     537     +1     
  Lines       24654   24460   -194     
=======================================
- Hits        21335   21291    -44     
+ Misses       3319    3169   -150
Impacted Files Coverage Δ
src/core/shapes/unit_tests/Ellipsoid_test.cpp 95% <ø> (ø)
src/core/collision.cpp 79% <ø> (ø) ⬆️
src/core/integrators/velocity_verlet_npt.cpp 86% <ø> (ø) ⬆️
src/core/shapes/unit_tests/Wall_test.cpp 94% <ø> (ø)
src/core/statistics.hpp 87% <ø> (ø) ⬆️
src/core/pressure.cpp 90% <ø> (ø) ⬆️
src/core/shapes/Sphere.cpp 100% <ø> (ø) ⬆️
src/core/statistics.cpp 75% <ø> (+11%) ⬆️
src/core/forces.hpp 100% <ø> (ø) ⬆️
src/core/shapes/Stomatocyte.cpp 0% <0%> (ø) ⬆️
... and 14 more

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@@ -21,7 +21,7 @@
import espressomd.shapes


class PolymerPositions(ut.TestCase):
class LinearPolymerPolymerPositions(ut.TestCase):
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@pkreissl pkreissl Feb 12, 2020

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LinearPolymerPositions?

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@KaiSzuttor KaiSzuttor Feb 12, 2020

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I think we the name of the testclass is actually not too important if the class has a docstring (which it always should have).

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it's a typo nonetheless, I will fix it

@KaiSzuttor KaiSzuttor added the automerge Merge with kodiak label Feb 13, 2020
@kodiakhq kodiakhq bot merged commit 55375b8 into espressomd:python Feb 13, 2020
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Removing counter-ions from diamond Move diamond and friends to Python
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