.clang-format

@@ -50,7 +50,7 @@ BreakConstructorInitializersBeforeComma: false
 BreakConstructorInitializers: BeforeColon
 BreakAfterJavaFieldAnnotations: false
 BreakStringLiterals: true
-ColumnLimit:     300
+ColumnLimit:     125
 CommentPragmas:  '^ IWYU pragma:'
 CompactNamespaces: false
 ConstructorInitializerAllOnOneLineOrOnePerLine: false

.clang-tidy

@@ -53,5 +53,5 @@ cppcoreguidelines-special-member-functions,
 -cppcoreguidelines-interfaces-global-init
 
 '
-HeaderFilterRegex: '\.h$'
-...
+HeaderFilterRegex: '.*/src/.*'
+WarningsAsErrors: 'True'
\ No newline at end of file

.clangd

+CompileFlags:
+  Add:
+    - -xc++
+    - -std=c++17
+    - --cuda-gpu-arch=sm_70
+    - --cuda-path=/usr/local/cuda
+    - -L/usr/local/cuda/lib64
+    - -I/usr/local/cuda/include
+  Remove: [-ccbin=*,-rdc=*,--generate-code*,--options-file,-forward*,--extended-lambda,-fopenmp]

.devcontainer/devcontainer.json

@@ -5,15 +5,14 @@
             "extensions": [
                 "mhutchie.git-graph",
                 "donjayamanne.githistory",
+                "ms-python.python",
                 "twxs.cmake",
-                "ms-vscode.cpptools",
-                "visualstudioexptteam.vscodeintellicode",
-                "xaver.clang-format",
-                "notskm.clang-tidy",
+                //"ms-vscode.cpptools",
+                "usernamehw.errorlens", // show warnings in code
                 "streetsidesoftware.code-spell-checker",
-                "llvm-vs-code-extensions.vscode-clangd",
-                "jbenden.c-cpp-flylint",
-                "ms-python.python",
+                "xaver.clang-format",
+                "msekoranja.clang-format-checker", // currently this extensions results in a lot of warnings
+                "llvm-vs-code-extensions.vscode-clangd" // code index based on clang using the compile_commannds.json
             ]
         }
     },
@@ -21,5 +20,5 @@
     "runArgs": ["--gpus","all",                     // remove this line in case you have no gpus available
                 "--hostname=${localEnv:HOSTNAME}"], // HOSTNAME needs to be known by the vscode environment. It is probably necessary to add "export HOSTNAME=<hostname>" to the config file of your host machine's bash.
 
-    "image": "git.rz.tu-bs.de:4567/irmb/virtualfluids/ubuntu22_04:1.0"
+    "image": "git.rz.tu-bs.de:4567/irmb/virtualfluids/ubuntu22_04:1.1"
 }

.gitlab-ci.yml

 ###############################################################################
 ##                       VirtualFluids CI Pipeline                           ##
 ###############################################################################
-image: git.rz.tu-bs.de:4567/irmb/virtualfluids/ubuntu22_04:1.0
+image: git.rz.tu-bs.de:4567/irmb/virtualfluids/ubuntu22_04:1.1
 
 stages:
   - build
@@ -114,18 +114,14 @@ msvc_17:
       - $CI_PROJECT_DIR/$env:BUILD_FOLDER/
 
 
-###############################################################################
-##                             Build Python                                  ##
 ###############################################################################
 gcc_12_python:
-  stage: build_python
-
-  needs: ["gcc_12"]
+  stage: build
 
   cache:
     key: "gcc_12-$CI_COMMIT_REF_SLUG"
     paths:
-      - build
+      - pybuild/
 
   artifacts:
     expire_in: 1 hrs
@@ -138,7 +134,7 @@ gcc_12_python:
 
   script:
     - export SKBUILD_BUILD_DIR="pybuild"
-    - export SKBUILD_CMAKE_ARGS="-DBUILD_VF_CPU=ON;-DBUILD_VF_DOUBLE_ACCURACY=ON;-DCMAKE_CXX_COMPILER_LAUNCHER=ccache;-DCMAKE_CUDA_COMPILER_LAUNCHER=ccache;-DCMAKE_C_COMPILER_LAUNCHER=ccache;-G=Ninja"
+    - export SKBUILD_CMAKE_ARGS="-DBUILD_VF_CPU=ON;-DBUILD_VF_GPU=ON;-DCMAKE_CUDA_ARCHITECTURES=70;-DBUILD_VF_DOUBLE_ACCURACY=ON;-DCMAKE_CXX_COMPILER_LAUNCHER=ccache;-DCMAKE_CUDA_COMPILER_LAUNCHER=ccache;-DCMAKE_C_COMPILER_LAUNCHER=ccache;-G=Ninja"
     - pip install . -v
 
 ###############################################################################

.vscode/settings.json

 {
-    "c-cpp-flylint.flexelint.enable": false,
-    "c-cpp-flylint.flawfinder.enable": false
+    "files.watcherExclude": {
+        "**/.git/objects/**": true,
+        "**/.git/subtree-cache/**": true,
+        "**/node_modules/*/**": true,
+        "**/.cache/**": true
+      }
+    
 }
\ No newline at end of file

CMake/cmake_config_files/ARAGORN.config.cmake

@@ -7,7 +7,7 @@
 set(CMAKE_CUDA_ARCHITECTURES 86)     # Nvidia GeForce RTX 3060
 
 # add invidual apps here
-set(GPU_APP "apps/gpu/LBM/")
+set(GPU_APP "apps/gpu/")
 list(APPEND USER_APPS 
     "${GPU_APP}DrivenCavityMultiGPU"
     "${GPU_APP}SphereScaling"

CMake/cmake_config_files/ARAGORNUBUNTU.config.cmake

@@ -9,7 +9,7 @@ set(CMAKE_CUDA_ARCHITECTURES 86)     # Nvidia GeForce RTX 3060
 set(PATH_NUMERICAL_TESTS "D:/out/numericalTests/")
 list(APPEND VF_COMPILER_DEFINITION "PATH_NUMERICAL_TESTS=${PATH_NUMERICAL_TESTS}")
 
-set(GPU_APP "apps/gpu/LBM/")
+set(GPU_APP "apps/gpu/")
 list(APPEND USER_APPS 
     "${GPU_APP}DrivenCavityMultiGPU"
     "${GPU_APP}SphereScaling"

CMake/cmake_config_files/ELDARION.config.cmake

@@ -10,7 +10,7 @@ SET(CMAKE_CUDA_ARCHITECTURES 61)    # GeForce 1080 Ti
 set(PATH_NUMERICAL_TESTS "~/output/numericalTests/")
 list(APPEND VF_COMPILER_DEFINITION "PATH_NUMERICAL_TESTS=${PATH_NUMERICAL_TESTS}")
 
-set(GPU_APP "apps/gpu/LBM/")
+set(GPU_APP "apps/gpu/")
 list(APPEND USER_APPS 
     # "${GPU_APP}DrivenCavityMultiGPU"
     # "${GPU_APP}SphereScaling"

CMake/cmake_config_files/KI4ALLGPU.config.cmake

@@ -6,7 +6,7 @@
 
 set(CMAKE_CUDA_ARCHITECTURES 80)     # Nvidia Tesla A100
 
-set(GPU_APP "apps/gpu/LBM/")
+set(GPU_APP "apps/gpu/")
 list(APPEND USER_APPS 
     "${GPU_APP}ChannelFlow"
     "${GPU_APP}SphereScaling"

CMake/cmake_config_files/MOLLOK.config.cmake

@@ -12,6 +12,6 @@ set(PATH_NUMERICAL_TESTS "D:/out/numericalTests/")
 list(APPEND VF_COMPILER_DEFINITION "PATH_NUMERICAL_TESTS=${PATH_NUMERICAL_TESTS}")
 
 # add invidual apps here
-list(APPEND USER_APPS "apps/gpu/LBM/WTG_RUB")
-list(APPEND USER_APPS "apps/gpu/LBM/TGV_3D_GridRef")
-list(APPEND USER_APPS "apps/gpu/LBM/SphereRefined")
+list(APPEND USER_APPS "apps/gpu/WTG_RUB")
+list(APPEND USER_APPS "apps/gpu/TGV_3D_GridRef")
+list(APPEND USER_APPS "apps/gpu/SphereRefined")

CMake/cmake_config_files/MULE.config.cmake

 SET(CMAKE_CUDA_ARCHITECTURES "75")
 
-list(APPEND USER_APPS "apps/gpu/LBM/ActuatorLine")
-list(APPEND USER_APPS "apps/gpu/LBM/SphereScaling")
+list(APPEND USER_APPS "apps/gpu/ActuatorLine")
+list(APPEND USER_APPS "apps/gpu/SphereScaling")

CMake/cmake_config_files/PHOENIX.config.cmake

@@ -8,7 +8,7 @@
 ## nvidia
 set(CMAKE_CUDA_ARCHITECTURES 60) # NVIDIA Tesla P100
 
-set(GPU_APP "apps/gpu/LBM/")
+set(GPU_APP "apps/gpu/")
 list(APPEND USER_APPS 
     # "${GPU_APP}DrivenCavityMultiGPU"
     # "${GPU_APP}SphereScaling"

CMake/cmake_config_files/TESLA03.config.cmake

@@ -12,4 +12,4 @@ SET(PATH_NUMERICAL_TESTS "E:/temp/numericalTests/")
 list(APPEND VF_COMPILER_DEFINITION "PATH_NUMERICAL_TESTS=${PATH_NUMERICAL_TESTS}")
 
 # add invidual apps here
-list(APPEND USER_APPS "apps/gpu/LBM/MusselOyster")
+list(APPEND USER_APPS "apps/gpu/MusselOyster")

CMakeLists.txt

@@ -138,6 +138,11 @@ if(BUILD_VF_GPU)
     set(CMAKE_CUDA_ARCHITECTURES "${CMAKE_CUDA_ARCHITECTURES}" CACHE STRING "Cuda Architecture (compute capabilitiy)")
 
     set(CMAKE_CUDA_FLAGS_DEBUG " -G" CACHE STRING "" FORCE)
+
+    # we disable the usage of cuda response files here
+    # usually CUDA_INCLUDES.rsp is genereated by cmake containing all include paths and is passed in compile_commands.json via the --options-file flag
+    # this .rsp file can not be parsed by clangd and therefore we disable it
+    set(CMAKE_CUDA_USE_RESPONSE_FILE_FOR_INCLUDES 0)
 endif()
 
 
@@ -205,7 +210,7 @@ ENDIF()
 
 add_subdirectory(src/logger)
 add_subdirectory(src/basics)
-add_subdirectory(src/mpi)
+add_subdirectory(src/parallel)
 add_subdirectory(src/lbm)
 
 
@@ -216,7 +221,7 @@ if (BUILD_VF_CPU)
     include(cpu.cmake)
 endif()
 if(BUILD_VF_GPU)
-    add_subdirectory(src/cuda)
+    add_subdirectory(src/gpu/cuda_helper)
     include(gpu.cmake)
 endif()
 

Containers/Ubuntu22_04.Dockerfile

 # VirtualFluids Development Image:
 # Ubuntu 22.04
 
-FROM nvidia/cuda:12.1.1-devel-ubuntu22.04
+FROM nvidia/cuda:12.2.0-devel-ubuntu22.04
 
 # timezone
 ARG TZ
@@ -16,22 +16,25 @@ RUN apt-get update &&   \
     ninja-build         \
     openmpi-bin         \
     libopenmpi-dev      \
-    libomp-15-dev          \
-    clang-15               \
-    clang-format-15        \
-    clang-tidy-15          \
-    clang-tools-15         \
+    libomp-15-dev       \
+    clang-15            \
+    clang-format-15     \
+    clang-tidy-15       \
+    clang-tools-15      \
     python3.11          \
     python3-pip         \
     python3.11-dev      \
     cppcheck            \
-    clangd-12           \
     && update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-12 100 \
     && update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-12 100 \
     && update-alternatives --install /usr/bin/clang++ clang++ /usr/bin/clang++-15 100 \
     && update-alternatives --install /usr/bin/clang clang /usr/bin/clang-15 100 \
     && update-alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 100 \
-    && update-alternatives --install /usr/bin/clangd clangd /usr/bin/clangd-12 100 \
+    && ln -s clang-tidy-15 /usr/bin/clang-tidy \
+    && ln -s clang-format-15 /usr/bin/clang-format \
+    && wget https://github.com/clangd/clangd/releases/download/16.0.2/clangd-linux-16.0.2.zip && unzip clangd-linux-16.0.2.zip \
+    && mv clangd_16.0.2/bin/clangd /usr/bin/clangd-16 && mv clangd_16.0.2/lib/clang/16 /usr/lib/clang/ \
+    && update-alternatives --install /usr/bin/clangd clangd /usr/bin/clangd-16 100 \
     && pip3 install      \
         cmake==3.26.3    \
         setuptools       \

Containers/Ubuntu22_04_wiFI.Dockerfile

+# VirtualFluids Development Image:
+# Ubuntu 22.04
+
+FROM git.rz.tu-bs.de:4567/irmb/virtualfluids/ubuntu22_04:1.1 as build
+
+# For wiFI https://source.coderefinery.org/Hkorb/wifi.git
+RUN pip3 install      \
+    pandas            \
+    cupy-cuda12x      \
+    mpi4py            \
+    && git clone --recurse-submodules https://source.coderefinery.org/Hkorb/wifi.git \
+    && cd wifi  \
+    && git checkout develop \
+    && pip3 install -e . >> log_wifi_install.txt

Python/actuator_line/actuator_line.py

@@ -36,7 +36,7 @@ r"""
 import numpy as np
 from pathlib import Path
 from mpi4py import MPI
-from pyfluids.bindings import basics, gpu, logger
+from pyfluids import basics, gpu, logger, communicator
 #%%
 sim_name = "ABL"
 config_file = Path(__file__).parent/"configActuatorLine.txt"
@@ -47,15 +47,13 @@ output_path.mkdir(exist_ok=True)
 #%%
 logger.Logger.initialize_logger()
 
-#%%
-grid_factory = gpu.grid_generator.GridFactory.make()
-grid_builder = gpu.grid_generator.MultipleGridBuilder.make_shared(grid_factory)
-communicator = gpu.Communicator.get_instance()
+grid_builder = gpu.grid_generator.MultipleGridBuilder()
+communicator = communicator.Communicator.get_instance()
 
 config = basics.ConfigurationFile()
 config.load(str(config_file))
 
-para = gpu.Parameter(communicator.get_number_of_process(), communicator.get_pid(), config)
+para = gpu.Parameter(communicator.get_number_of_processes(), communicator.get_number_of_processes(), config)
 bc_factory = gpu.BoundaryConditionFactory()
 
 #%%

Python/boundary_layer/boundary_layer.py

@@ -36,7 +36,7 @@ r"""
 import numpy as np
 from pathlib import Path
 from mpi4py import MPI
-from pyfluids import basics, gpu, logger
+from pyfluids import basics, gpu, logger, communicator
 #%%
 sim_name = "ABL"
 config_file = Path(__file__).parent/"configBoundaryLayer.txt"
@@ -48,14 +48,13 @@ output_path.mkdir(exist_ok=True)
 logger.Logger.initialize_logger()
 
 #%%
-grid_factory = gpu.grid_generator.GridFactory.make()
-grid_builder = gpu.grid_generator.MultipleGridBuilder.make_shared(grid_factory)
-communicator = gpu.Communicator.get_instance()
+grid_builder = gpu.grid_generator.MultipleGridBuilder()
+communicator = communicator.Communicator.get_instance()
 
 config = basics.ConfigurationFile()
 config.load(str(config_file))
 
-para = gpu.Parameter(communicator.get_number_of_process(), communicator.get_pid(), config)
+para = gpu.Parameter(communicator.get_number_of_processes(), communicator.get_process_id(), config)
 bc_factory = gpu.BoundaryConditionFactory()
 
 #%%

apps/cpu/AcousticPulse/ap.cpp

@@ -10,7 +10,7 @@ void run()
 {
    try
    {
-      SPtr<vf::mpi::Communicator> comm = vf::mpi::MPICommunicator::getInstance();
+      SPtr<vf::parallel::Communicator> comm = vf::parallel::MPICommunicator::getInstance();
       int myid = comm->getProcessID();
 
       int    numOfThreads = 4;