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Stokesian Dynamics #3790

Merged
merged 14 commits into from
Jul 17, 2020
Merged

Stokesian Dynamics #3790

merged 14 commits into from
Jul 17, 2020

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jngrad
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@jngrad jngrad commented Jul 3, 2020

Add a Stokesian Dynamics integrator with thermalization.

@jngrad jngrad added this to the Espresso 4.2 milestone Jul 3, 2020
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jngrad commented Jul 3, 2020

@hmenke @biermanncarl @mkuron This integrates all contributions from #3445 and #3241, without the SD library code.

@hmenke once you've extracted the SD library from #3445 and published it in a stand-alone repository, simply post the link here and I will update the path in the FetchContent command.

biermanncarl and others added 2 commits July 4, 2020 11:59
@biermanncarl @mkuron @jngrad
Merge branch 'python' into sd and squash history
fd06b85 
SD: Finalize implementation in the core, fix CMake build system,
update docs and tests.

Co-authored-by: Michael Kuron <[email protected]>
Co-authored-by: biermanncarl <[email protected]>
Co-authored-by: Jean-Noël Grad <[email protected]>
@jngrad
docs: Explain how to install without network
5bf192c 
This is relevant e.g. for HPC users.
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codecov bot commented Jul 4, 2020 •
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Codecov Report

Merging #3790 into python will decrease coverage by 0%.
The diff coverage is 82%.

Impacted file tree graph

@@           Coverage Diff           @@
##           python   #3790    +/-   ##
=======================================
- Coverage      89%     89%    -1%     
=======================================
  Files         554     557     +3     
  Lines       24166   24326   +160     
=======================================
+ Hits        21566   21698   +132     
- Misses       2600    2628    +28
Impacted Files Coverage Δ
src/core/communication.cpp 94% <ø> (ø)
src/core/thermostat.hpp 90% <ø> (ø)
src/core/stokesian_dynamics/sd_interface.cpp 78% <78%> (ø)
src/core/event.cpp 96% <100%> (+<1%) ⬆️
src/core/integrate.cpp 81% <100%> (+<1%) ⬆️
src/core/integrators/stokesian_dynamics_inline.hpp 100% <100%> (ø)
src/core/stokesian_dynamics/sd_interface.hpp 100% <100%> (ø)
...c/core/unit_tests/reaction_ensemble_utils_test.cpp 100% <100%> (ø)
... and 1 more

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@jngrad jngrad force-pushed the sd-rebase branch 2 times, most recently from 70eac55 to 6eb2131 Compare July 4, 2020 11:15
@jngrad jngrad requested a review from RudolfWeeber July 4, 2020 13:33
@jngrad jngrad mentioned this pull request Jul 6, 2020
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RudolfWeeber requested changes Jul 7, 2020
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@jngrad jngrad added the automerge Merge with kodiak label Jul 13, 2020
@jngrad jngrad requested a review from RudolfWeeber July 13, 2020 14:00
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jngrad commented Jul 17, 2020

friendly ping

@kodiakhq kodiakhq bot merged commit 95a9464 into espressomd:python Jul 17, 2020
@jngrad jngrad deleted the sd-rebase branch January 18, 2022 12:16
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