LB cleanup

[KaiSzuttor]

Fixes #2357. Fixes #2356. Fixes #2491. Fixes #2517

TODOs:

• coupling seed interface
• philox for CPU LB fluid
• fluid seed checkpointing

[codecov]

Codecov Report

Merging #2392 into python will decrease coverage by <1%.
The diff coverage is 73%.

@@           Coverage Diff           @@
##           python   #2392    +/-   ##
=======================================
- Coverage      75%     75%    -1%     
=======================================
  Files         483     494    +11     
  Lines       28269   28097   -172     
=======================================
- Hits        21376   21231   -145     
+ Misses       6893    6866    -27

Impacted Files	Coverage Δ
src/core/grid_based_algorithms/lb.cpp	91% <ø> (+12%)	⬆️
src/core/unit_tests/periodic_fold_test.cpp	100% <ø> (ø)	⬆️
src/core/communication.hpp	100% <ø> (ø)	⬆️
src/core/cuda_interface.cpp	81% <ø> (-14%)	⬇️
src/core/utils/Vector.hpp	100% <ø> (ø)	⬆️
src/core/observables/LBVelocityProfile.hpp	100% <ø> (ø)	⬆️
...e/virtual_sites/VirtualSitesInertialessTracers.cpp	100% <ø> (ø)	⬆️
src/core/statistics.hpp	80% <ø> (ø)	⬆️
src/core/rotation.cpp	97% <ø> (-1%)	⬇️
src/core/particle_data.hpp	97% <ø> (ø)	⬆️
... and 59 more

---

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[RudolfWeeber]

Is the newer CUDA available on the bee cluster? Otherwise, we probably need to wait for that.

[KaiSzuttor]

We plan to update bee anyway before Christmas, this PR will anyway be not ready for merge before that.

[KaiSzuttor]

Bug in gcc 👎 https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52036

[fweik]

Please check all includes, some are suspicious, like in rotation.hpp

[KaiSzuttor]

I did

[fweik]

core/global.cpp:#include "grid_based_algorithms/lattice.hpp"
core/forces.cpp:#include "grid_based_algorithms/electrokinetics.hpp"
core/forces.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/forces.cpp:#include "grid_based_algorithms/lb_particle_coupling.hpp"
core/rotation.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/communication.cpp:#include "grid_based_algorithms/lb.hpp"
core/communication.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/communication.cpp:#include "grid_based_algorithms/lb_interpolation.hpp"
core/communication.cpp:#include "grid_based_algorithms/lb_particle_coupling.hpp"
core/statistics.cpp:#include "grid_based_algorithms/lb.hpp"
core/statistics.cpp:#include "grid_based_algorithms/lbgpu.hpp"
python/espressomd/electrokinetics.pxd:    cdef extern from "grid_based_algorithms/electrokinetics.hpp":
script_interface/lbboundaries/LBBoundaries.hpp:#include "core/grid_based_algorithms/lbboundaries.hpp"
script_interface/lbboundaries/LBBoundary.hpp:#include "core/grid_based_algorithms/lbboundaries/LBBoundary.hpp"
python/espressomd/lb.pxd:    cdef extern from "grid_based_algorithms/lb_interface.hpp":
python/espressomd/lb.pxd:    cdef extern from "grid_based_algorithms/lb_particle_coupling.hpp":
python/espressomd/lb.pxd:    cdef extern from "grid_based_algorithms/lbgpu.hpp":
python/espressomd/lb.pxd:    cdef extern from "grid_based_algorithms/lb_interpolation.hpp":
core/integrate.cpp:#include "grid_based_algorithms/electrokinetics.hpp"
core/integrate.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/integrate.cpp:#include "grid_based_algorithms/lb_particle_coupling.hpp"
core/initialize.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/initialize.cpp:#include "grid_based_algorithms/lbboundaries.hpp"
core/thermostat.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/object-in-fluid/oif_global_forces.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/observables/LBVelocityProfile.cpp:#include "grid_based_algorithms/lattice.hpp"
core/observables/LBVelocityProfile.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/observables/LBVelocityProfile.cpp:#include "grid_based_algorithms/lb_interpolation.hpp"
core/virtual_sites/VirtualSitesInertialessTracers.cpp:#include "grid_based_algorithms/lattice.hpp"
core/virtual_sites/lb_inertialess_tracers_cuda.cu:#include "grid_based_algorithms/lbboundaries.hpp"
core/virtual_sites/lb_inertialess_tracers_cuda.cu:#include "grid_based_algorithms/lbgpu.cuh"
core/virtual_sites/lb_inertialess_tracers_cuda.cu:#include "grid_based_algorithms/lbgpu.hpp"
core/observables/CylindricalLBVelocityProfileAtParticlePositions.cpp:#include "grid_based_algorithms/lattice.hpp"
core/observables/CylindricalLBVelocityProfileAtParticlePositions.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/observables/CylindricalLBVelocityProfileAtParticlePositions.cpp:#include "grid_based_algorithms/lb_interpolation.hpp"
core/virtual_sites/lb_inertialess_tracers.cpp:#include "grid_based_algorithms/lb.hpp"
core/virtual_sites/lb_inertialess_tracers.cpp:#include "grid_based_algorithms/lbboundaries.hpp"
core/observables/CylindricalLBVelocityProfile.cpp:#include "grid_based_algorithms/lattice.hpp"
core/observables/CylindricalLBVelocityProfile.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/observables/CylindricalLBVelocityProfile.cpp:#include "grid_based_algorithms/lb_interpolation.hpp"
core/observables/CylindricalLBFluxDensityProfileAtParticlePositions.cpp:#include "grid_based_algorithms/lattice.hpp"
core/observables/CylindricalLBFluxDensityProfileAtParticlePositions.cpp:#include "grid_based_algorithms/lb_interface.hpp"
core/observables/CylindricalLBFluxDensityProfileAtParticlePositions.cpp:#include "grid_based_algorithms/lb_interpolation.hpp"
core/unit_tests/lb-d3q19.cpp:#include "grid_based_algorithms/lb-d3q19.hpp"

[fweik]

e.g. why are

core/statistics.cpp:#include "grid_based_algorithms/lb.hpp"
core/statistics.cpp:#include "grid_based_algorithms/lbgpu.hpp"

needed?

[RudolfWeeber]

Huge improvement. Thanks alot for doing this work, Kai.

[KaiSzuttor]

I see no non-trivial way of removing the communication LB dependency but I cleaned up some of the other includes.