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ScaFaCoS maintenance #3784

Merged
merged 8 commits into from
Jun 30, 2020
Merged

ScaFaCoS maintenance #3784

merged 8 commits into from
Jun 30, 2020

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jngrad
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@jngrad jngrad commented Jun 30, 2020

Description of changes:

  • fix a bug in the ScaFaCoS interface when calling the get_params() method of a ScaFaCos-based actor
  • add a test for the ScaFaCos get_params() method
  • remove unused ScaFaCoS function
  • document and test FCS weights attribute
  • improve testsuite readability

@jngrad
correlators: Document FCS weight parameter
95f2b67
@jngrad
correlators: Test FCS weight parameter
476a71f
@jngrad
scafacos: Update Cython class
0cecf5f
@jngrad
scafacos: Fix bytestring bug
3be5725
@jngrad
scafacos: Test scafacos tuning and interface
c760bc6
@jngrad
scafacos: Remove unused function
4420b0c 
ScaFaCoS has its own exception mechanism for the case where
particles leave the box, e.g. in 2d or 1d system without walls.
The function is no longer used since 4.1.0.
@jngrad
testsuite: Simplify assertions
939b0f6 
Use the automatic casting feature of np.testing.assert_* functions.
Use specialized unittest assertions. Simplify numpy reshapes. Use
numpy.linalg.norm() and espressomd.system.System.volume().
@jngrad jngrad added this to the Espresso 4.1.3 milestone Jun 30, 2020
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codecov bot commented Jun 30, 2020 •
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Codecov Report

Merging #3784 into python will increase coverage by 0%.
The diff coverage is n/a.

Impacted file tree graph

@@          Coverage Diff           @@
##           python   #3784   +/-   ##
======================================
  Coverage      89%     89%           
======================================
  Files         552     552           
  Lines       24421   24413    -8     
======================================
+ Hits        21735   21772   +37     
+ Misses       2686    2641   -45
Impacted Files Coverage Δ
...rc/core/electrostatics_magnetostatics/scafacos.cpp 93% <ø> (+22%) ⬆️
src/core/electrostatics_magnetostatics/p3m.cpp 87% <0%> (-1%) ⬇️
src/scafacos/Scafacos.cpp 100% <0%> (+8%) ⬆️
src/core/accumulators/Correlator.hpp 100% <0%> (+10%) ⬆️

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@fweik fweik added the automerge Merge with kodiak label Jun 30, 2020
@kodiakhq kodiakhq bot merged commit db097ef into espressomd:python Jun 30, 2020
@jngrad jngrad deleted the scafacos-maintainance branch January 18, 2022 12:12
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@fweik fweik fweik approved these changes

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