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Refactor2507 wip#127

Merged
Thinkpiet merged 197 commits intomasterfrom
refactor2507-WIP
Jan 30, 2026
Merged

Refactor2507 wip#127
Thinkpiet merged 197 commits intomasterfrom
refactor2507-WIP

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@Thinkpiet Thinkpiet commented Jan 30, 2026

All done!!

Thinkpiet and others added 30 commits July 22, 2025 12:00
@Thinkpiet
LBCouetteSolver: Bugfix: forgotten call computeDensityAndVelocityEver…
e09757e 
…ywhere() was leading to wrong _vel data being used
@Thinkpiet
LBCouetteSolver: New Feature: Conservation of Energy in Velocity Tran…
d18b200 
…sfer in setMDBoundaryValues, based on MD density and current mass
Added Kokkos to SimpleMD and MaMiCo
afaeac6
@amartyads
clangformatted, includes not sorted anymore
120d4ab
Only allow clang-format 18.1.x
f8c0361
Merge branch 'refactor2507-WIP' into feature/cmake-kokkos-WIP
902993f
@Thinkpiet
clang-format
7fb5c98
@amartyads
specify clangformat version 18.1.8
de7a231
@Thinkpiet
Add libomp-dev to Dockerfile
7ff123e
@Thinkpiet
Fix typo Dockerfile
d083e73
@amartyads
naive replacement of openmp with kokkos
2c3dce6
Fixed linking Kokkos to target "mamico"
6f9021c
Merge branch 'refactor2507-WIP' into feature/cmake-kokkos-WIP
b6b71fb
clangformat
7001537
@Thinkpiet
Buxfix InstanceHandlingTest Call to Destructor was optimized away
d6d05fd
Fix clang-format missing in CI
d9a39b3
@Thinkpiet
Compile kokkoscore with fPIC, for python bindings
1a18340
Fix clang-format missing in CI
48a591b
@Thinkpiet
Split benchmark code into cpp and header
c30e18f
@Thinkpiet
Create empty SimpleMDBench
0abd1b6
@Thinkpiet
Made RandomNumberService reproducible by specification of PRNG generator
c3c2ae6
@Thinkpiet
MD config fpr SimpleMDBench
510b775
Fixed target compile definition KOKKOS_TARGET_*
f5c342c
@rubenhorn
Merge pull request #107 from HSU-HPC/feature/cmake-kokkos-WIP
9dec19e 
Added Kokkos to SimpleMD and MaMiCo
@Thinkpiet
SimpleMDBench skip check if -ffast-math is on
311f448
@amartyads
Merge branch 'refactor2507-WIP' into refactor-2507-kokkos-WIP
9b1854a
Fixed CUDA, Updated README (CUDA)
3919833
Kokkos: Use ScopeGuard instead of init/finalize
9ec42a5
@Thinkpiet
SimpleMDBench can verify simulation checksum
82586c5
@Thinkpiet
Bugfix SimpleMDBench without MPI
3b10982
amartyads and others added 16 commits January 30, 2026 12:50
@Thinkpiet Thinkpiet marked this pull request as draft January 30, 2026 18:11
@Thinkpiet Thinkpiet marked this pull request as ready for review January 30, 2026 18:11
@Thinkpiet Thinkpiet marked this pull request as draft January 30, 2026 18:45
@Thinkpiet Thinkpiet marked this pull request as ready for review January 30, 2026 18:45
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github-actions bot commented Jan 30, 2026

You should write tests for:
Filename Line Coverage Functions
tarch/la/Vector.h 86.50% 66.70%
tarch/la/VectorOperations.cpph 88.40% 80.80%
coupling/services/ParallelTimeIntegrationService.h 0.00% NaN
coupling/sendrecv/SendReceiveBuffer.cpph 9.10% 21.40%
coupling/sendrecv/SendReceiveBuffer.h 0.00% 0.00%
coupling/InstanceHandling.h 87.80% 100.00%
coupling/UsherParticleInsertion.cpph 0.00% 0.00%
coupling/indexing/IndexingService.cpp 89.10% 75.00%
coupling/datastructures/CouplingCellWithLinkedCells.h 54.80% 11.80%
coupling/datastructures/LinkedCellContainer.cpph 83.80% 38.50%
coupling/interface/MDSimulationFactory.h 69.20% 100.00%
coupling/interface/impl/SimpleMD/SimpleMDMoleculeIterator.h 0.00% 0.00%
coupling/interface/impl/SimpleMD/SimpleMDSimulation.h 45.30% 73.30%
coupling/interface/impl/SimpleMD/SimpleMDSolverInterface.h 13.70% 13.60%
coupling/solvers/LBCouetteSolver.h 74.70% 80.00%
coupling/solvers/LBCouetteSolverState.cpp 69.20% 100.00%
coupling/filtering/filters/Datastructures.h 0.00% 0.00%

rubenhorn
rubenhorn approved these changes Jan 30, 2026
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😎👍 🚀

@amartyads
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amartyads commented Jan 30, 2026

LFG

@Thinkpiet Thinkpiet merged commit 7e987a7 into master Jan 30, 2026
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@Thinkpiet Thinkpiet deleted the refactor2507-WIP branch January 30, 2026 19:10
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@rubenhorn rubenhorn rubenhorn approved these changes

@amartyads amartyads amartyads approved these changes

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@Thinkpiet @amartyads @rubenhorn