.devcontainer/devcontainer.json

+{
+    "name": "virtual-fluids-environment",
+    "extensions": [
+        "mhutchie.git-graph",
+        "donjayamanne.githistory",
+        "twxs.cmake",
+        "ms-vscode.cpptools",
+        "visualstudioexptteam.vscodeintellicode",
+        "xaver.clang-format",
+        "notskm.clang-tidy"
+    ],
+    "runArgs": ["--gpus","all"],
+    "image": "git.rz.tu-bs.de:4567/irmb/virtualfluids/ubuntu20_04:1.2"
+}

.gitignore

@@ -13,6 +13,7 @@ __pycache__/
 
 # IDE
 .vscode/
+.devcontainer/
 .sync/
 .idea/
 

.gitlab-ci.yml

 ###############################################################################
 ##                       VirtualFluids CI Pipeline                           ##
 ###############################################################################
-image: git.rz.tu-bs.de:4567/irmb/virtualfluids_dev/ubuntu20_04_python:1.0
+image: git.rz.tu-bs.de:4567/irmb/virtualfluids/ubuntu20_04:1.2
 
 stages:
   - build
@@ -20,8 +20,6 @@ stages:
 .gnu_build_template:
   stage: build
 
-  image: git.rz.tu-bs.de:4567/irmb/virtualfluids_dev/ubuntu20_04:1.0
-
   tags:
     - gpu
     - linux
@@ -169,8 +167,6 @@ build_singularity_image:
 gcc_9_unit_tests:
   stage: test
 
-  image: git.rz.tu-bs.de:4567/irmb/virtualfluids_dev/ubuntu20_04
-
   needs: ["gcc_9"]
 
   before_script:
@@ -279,8 +275,6 @@ nvidia_test:
 gpu_numerical_tests:
   stage: benchmark
 
-  image: git.rz.tu-bs.de:4567/irmb/virtualfluids_dev/ubuntu20_04
-
   when: manual
 
   needs: []
@@ -326,8 +320,6 @@ gpu_numerical_tests:
 clang_build_analyzer_clang_10:
   stage: analyze
 
-  image: git.rz.tu-bs.de:4567/irmb/virtualfluids_dev/ubuntu20_04
-
   only: ["schedules"]
 
   needs: []
@@ -360,8 +352,6 @@ clang_build_analyzer_clang_10:
 include_what_you_use_clang_10:
   stage: analyze
 
-  image: git.rz.tu-bs.de:4567/irmb/virtualfluids_dev/ubuntu20_04
-
   only: ["schedules"]
 
   needs: []
@@ -392,8 +382,6 @@ include_what_you_use_clang_10:
 cppcheck:
   stage: analyze
 
-  image: git.rz.tu-bs.de:4567/irmb/virtualfluids_dev/ubuntu20_04
-
   only:
     - develop@irmb/VirtualFluids_dev
 
@@ -458,7 +446,7 @@ gcov_gcc_9:
   before_script:
     - export DEBIAN_FRONTEND=noninteractive
     - apt-get update
-    - pip3 install gcovr
+    - pip3 install 'jinja2<3.1' gcovr==5.0
     - gcovr --version
 
   script:
@@ -508,7 +496,6 @@ clang-tidy:
     - mkdir -p $CI_PROJECT_DIR/build
     - cd $CI_PROJECT_DIR/build
     - cmake ..
-      -DCMAKE_EXPORT_COMPILE_COMMANDS=ON
       -DBUILD_VF_CPU=ON
       -DBUILD_VF_GPU=OFF
     - python3 ../utilities/filterCompileCommands.py compile_commands.json

AUTHORS.md

 # AUTHORS
 VF has been developed essentially over the last fifteen years by various researchers at IRMB including (in alphabetical order):
 
+
+Damilola Adekanye, M.Sc.
 Dr. Benjamin Ahrenholz
-M. Sc. Hussein Alihussein
+Dr. Hussein Alihussein
 Dr. Sebastian Bindick
-B. Sc. Aileen Brendel
+Aileen Brendel, B.Sc.
 J.Prof. Dr. Martin Geier
 Dr. Sebastian Geller
 Dr. Ehsan Goraki Fard
 Dr. Jan Hegewald
 Dr. Christian Janßen
-M. Sc. Konstantin Kutscher
-M. Sc. Stephan Lenz
+Prof. Dr.-Ing. habil. Manfred Krafczyk
+Dr. Konstantin Kutscher
+Dr. Stephan Lenz
 Dr. Jan Linxweiler
-B. Sc. Lennard Lux
-B. Sc. Sven Marcus
-M. Sc. Sören Peters
+Lennard Lux, B.Sc.
+Sören Peters, M.Sc.
+Sven Marcus, M.Sc.
 Dr. Hesameddin Safari
 Dr. Martin Schönherr
 Dipl.-Ing. Maik Stiebler
 Dr. Sören Textor (aka Freudiger)
 PD Dr. Jonas Tölke
 Dr. Sonja Uphoff
-B. Sc. Anna Wellmann
\ No newline at end of file
+Anna Wellmann, M.Sc.

CMakeLists.txt

@@ -97,6 +97,7 @@ IF( BUILD_VF_DOUBLE_ACCURACY )
     list(APPEND VF_COMPILER_DEFINITION VF_DOUBLE_ACCURACY)
 ENDIF()
 
+# set gpu features
 if(BUILD_VF_GPU OR BUILD_VF_GKS)
     include(CheckLanguage)
     check_language(CUDA)

Containers/dockerfiles/Ubuntu20_04.Dockerfile

 # VirtualFluids BuildDependencies:
 # Ubuntu 20.04
 # general tools: wget, unzip, git
-# CMake 3.20.5
+# CMake 3.22.3
 # ccache
 # gcc 9.3 (default)
+# gdb
 # openmpi 4.0.3
 # openmp
 # cuda 11.3.1 as base image
+# freeGLUT
 # clang 10.0 (default)
+# python pip3 with modules: setuptools, wheels, scikit-build, pyvista, numpy, ansible
 
 FROM nvidia/cuda:11.3.1-devel-ubuntu20.04
 
 ENV DEBIAN_FRONTEND=noninteractive
-RUN apt-get update &&\
-    apt-get install -y\
-    wget unzip git \
-    build-essential gdb\
-    ccache \
-    ninja-build \
+RUN apt-get update &&   \
+    apt-get install -y  \
+    wget unzip git      \
+    build-essential gdb \
+    ccache              \
+    ninja-build         \
     openmpi-bin=4.0.3-0ubuntu1 \
-    libomp-dev \
-    clang clang-format clang-tidy clang-tools llvm-dev libclang-dev &&\
-    mkdir -p /usr/local/cmake/ && cd /usr/local/cmake/ &&\
-    version=3.20 && build=5 &&\
-    wget https://cmake.org/files/v$version/cmake-$version.$build-linux-x86_64.tar.gz &&\
-    tar -xzvf cmake-$version.$build-linux-x86_64.tar.gz &&\
-    ln -s /usr/local/cmake/cmake-$version.$build-linux-x86_64/bin/* /usr/local/bin/
\ No newline at end of file
+    libomp-dev          \
+    clang               \
+    clang-format        \
+    clang-tidy          \
+    clang-tools         \
+    llvm-dev            \
+    libclang-dev        \
+    python3-pip         \
+    freeglut3-dev       \
+    && mkdir -p /usr/local/cmake/ && cd /usr/local/cmake/ \
+    && version=3.22 && build=3 \
+    && wget https://cmake.org/files/v$version/cmake-$version.$build-linux-x86_64.tar.gz \
+    && tar -xzvf cmake-$version.$build-linux-x86_64.tar.gz                              \
+    && ln -s /usr/local/cmake/cmake-$version.$build-linux-x86_64/bin/* /usr/local/bin/  \
+    && pip3 install      \
+        setuptools       \
+        wheel            \
+        scikit-build     \
+        pyvista          \
+        numpy            \
+        ansible          \
\ No newline at end of file

Containers/dockerfiles/Ubuntu20_04_Python.Dockerfile

-FROM irmb/virtualfluids-deps-ubuntu20.04:latest
-
-ENV DEBIAN_FRONTEND=noninteractive
-RUN apt-get update &&    \
-    apt-get install -y   \
-        python3          \
-        python3-venv     \
-        python3-pip      \
-        uuid-dev         \
-        libgpgme-dev     \
-        squashfs-tools   \
-        libseccomp-dev   \
-        pkg-config       \
-        cryptsetup-bin   \
-        golang           \
-        libgl1           \
-    && pip3 install      \
-        setuptools       \
-        wheel            \
-        scikit-build     \
-        pyvista          \
-        numpy            \
-        ansible          \
-    && export VERSION=3.8.0 \
-    && wget https://github.com/sylabs/singularity/releases/download/v${VERSION}/singularity-ce-${VERSION}.tar.gz \
-    && tar -xzf singularity-ce-${VERSION}.tar.gz
-
-WORKDIR /singularity-ce-3.8.0
-RUN ./mconfig && \
-    make -C ./builddir && \
-    make -C ./builddir install
-
-WORKDIR /
\ No newline at end of file

README.md

@@ -2,33 +2,33 @@
 
 VirtualFluids (VF) is a research code developed at the Institute for Computational Modeling in Civil Engineering (iRMB). The code is a Computational Fluid Dynamics (CFD) solver based on the Lattice Boltzmann Method (LBM) for turbulent, thermal, multiphase and multicomponent flow problems as well as for multi-field problems such as Fluid-Structure-interaction including distributed pre- and postprocessing capabilities for simulations with more than 100 billion degrees of freedom.
 
-## Getting Started
-### Suported Platforms
-VirtualFluids has been used on a variety of platforms:
+## Getting Start
+VirtualFluids is mainly supported on these two platforms:
  - Linux
- - Mac OS X
  - Windows
- - Cygwin
+
+VirtualFluids can also be build and used in a Docker image. An ubuntu development environment is located in the [container registry](https://git.rz.tu-bs.de/irmb/virtualfluids/container_registry).
+An extensive guide about the usage and development in VirtualFluids with docker can be found [here](https://git.rz.tu-bs.de/irmb/virtualfluids/-/wikis/Getting-Start-with-the-development-of-VirtualFluids).
+
+
+The following is a brief explanation of how to use it without Docker:
 ### Software Requirements
- 
+
  - [CMake](https://cmake.org/) (minimum version 3.15)
  - C++ compiler with C++14 support
- - [Paraview](https://www.paraview.org/) (most recent version)
+ - [Paraview](https://www.paraview.org/) for visualizations (most recent version)
 
-with usage of the GPU:  
+
+with usage of the GPU:
  - CUDA [developer.nvidia.com/cuda-zone](https://developer.nvidia.com/cuda-zone):
     * Minimum CUDA Version 9.0
     * Minimum Compute Capability 3.0, because of maximal number of Blocks in x direction
     * Recommended Compute Capability 6.0, because of atomics for double precision floating point data (GKS only)
-    
 
-### Contributing
-To contribute to VirtualFluids please follow these [instructions](CONTRIBUTING.md).
 
 ### Build VirtualFluids
 ```shell
-$ mkdir build
-$ cd build
+$ mkdir build && cd build
 ```
 Pass the relevant [options](#options) to cmake.
 E.g. for the CPU part:
@@ -41,11 +41,11 @@ Alternatively enable the options via the cmake-gui.
 ### <a id="options"></a> Options
 - BUILD_VF_CPU
   - Build VirtualFluids CPU variant
-- BUILD_VF_GPU 
+- BUILD_VF_GPU
   - Build VirtualFluids GPU variant
 - BUILD_VF_UNIT_TESTS
   -  Build VirtualFluids unit tests
-- VF_DOUBLE_ACCURACY 
+- VF_DOUBLE_ACCURACY
     - GPU change between Double and Single Precision
 
 ### Result Files
@@ -55,14 +55,15 @@ The CPU part generates a set of multiple output directories in the prescribed ou
 
 A GPU computation generates a the time series of output files directly in the output path. In Paraview these time series can be read directly.
 
-
+## Contributing
+To contribute to VirtualFluids please follow these [instructions](CONTRIBUTING.md).
 
 ## Documentation
 The doxygen generated documentation can be found [here](https://irmb.gitlab-pages.rz.tu-bs.de/VirtualFluids_dev).
 
 
 ## Known Issues
-If you notice any problems on your platform, please report an [issue](https://git.rz.tu-bs.de/irmb/virtualfluids/-/issues/new). 
+If you notice any problems on your platform, please report an [issue](https://git.rz.tu-bs.de/irmb/virtualfluids/-/issues/new).
 
 
 ## Authors

apps/gpu/LBM/WTG_RUB/WTG_RUB.cpp

@@ -68,7 +68,7 @@
 
 LbmOrGks lbmOrGks = LBM;
 
-const real L  = 1.0;
+// const real L  = 1.0;
 
 const real velocity  = 1.0;
 
@@ -89,7 +89,7 @@ int setupDomain = 4;
 std::string path("D:/out/WTG_RUB"); //Mollok
 std::string inputPath("D:/out/WTG_RUB/input/");
 
-const uint timeStepStartOut = 0;
+// const uint timeStepStartOut = 0;
 const uint timeStepOut = 10000;
 const uint timeStepEnd = 100000;
 
@@ -127,7 +127,7 @@ void multipleLevel(const std::string& configPath)
         maxLevel    = 5;
         viscosityLB = (real)3.75e-06; // LB units
     } else if (setupDomain == 2) {
-        dx          = (real)1;   
+        dx          = (real)1;
         maxLevel    = 3;
         viscosityLB = (real)1.5e-05; // LB units
     } else if (setupDomain == 3) {
@@ -139,7 +139,7 @@ void multipleLevel(const std::string& configPath)
         maxLevel = 2;
         viscosityLB = (real)3.75e-06; // LB units
     }
-    
+
     real x_min = 0.0;
     real x_max = 1250.0;
     real y_min = 0.0;
@@ -165,14 +165,14 @@ void multipleLevel(const std::string& configPath)
     bool measureVeloProfilesOnly = false;
 
     // Two Components: true->DiffOn, false->DiffOff
-    bool diffOnOff = false;
+    // bool diffOnOff = false;
 
     // Resetting diff or flow field, e.g. after restart, do not reset diff/flow at start of measureRun ;-)
-    bool reset_diff = false;
+    // bool reset_diff = false;
     bool reset_flow = false;
     ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
 
-    gridBuilder->addCoarseGrid(x_min, y_min, z_min, 
+    gridBuilder->addCoarseGrid(x_min, y_min, z_min,
                                x_max, y_max, z_max, dx);
 
     gridBuilder->setNumberOfLayers(0, 0);
@@ -477,7 +477,7 @@ void addFineGrids(SPtr<MultipleGridBuilder> gridBuilder, uint &maxLevel, real &r
                 }
             }
         }
-    } 
+    }
     else if (setupDomain == 3) {
         ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////*/
         // creates Cuboids (FG1 to FG2, lvl 1 to lvl 2) and add STLs (FG3 to FG4, lvl 3 to lvl 4) depending on maxLevel
@@ -767,11 +767,11 @@ int main( int argc, char* argv[])
         std::cout << "Log initialization failed: " << ex.what() << std::endl;
     }
     catch (const std::bad_alloc& e)
-    { 
+    {
         VF_LOG_CRITICAL("Bad Alloc: {}", e.what());
     }
     catch (const std::exception& e)
-    {   
+    {
         VF_LOG_CRITICAL("exception: {}", e.what());
     }
     catch (...)

gpu.cmake

-if(BUILD_NUMERIC_TESTS)
-    set(CMAKE_CXX_STANDARD 17)
-endif()
-
-#############################################################
-
 IF( BUILD_VF_GKS )
     # only use this with device of CC larger than 6.0
     set(CMAKE_CUDA_FLAGS "-Xptxas=\"-v\"" CACHE STRING "" FORCE)

src/cpu/VirtualFluids.h

@@ -140,8 +140,8 @@
 #include <BoundaryConditions/SimpleSlipBCAlgorithm.h>
 #include <BoundaryConditions/RheologyPowellEyringModelNoSlipBCAlgorithm.h>
 #include <BoundaryConditions/RheologyBinghamModelVelocityBCAlgorithm.h>
-#include <BoundaryConditions/MultiphaseNoSlipBCAlgorithm.h> 
-#include <BoundaryConditions/MultiphaseNonReflectingOutflowBCAlgorithm.h> 
+#include <BoundaryConditions/MultiphaseNoSlipBCAlgorithm.h>
+#include <BoundaryConditions/MultiphaseNonReflectingOutflowBCAlgorithm.h>
 #include <BoundaryConditions/MultiphaseVelocityBCAdapter.h>
 #include <BoundaryConditions/MultiphaseVelocityBCAlgorithm.h>
 

src/cpu/VirtualFluidsCore/CMakeLists.txt

@@ -22,12 +22,11 @@ IF(${USE_DEM_COUPLING})
 ENDIF()
 
 if(BUILD_USE_OPENMP)
-   list(APPEND VF_LIBRARIES OpenMP::OpenMP_CXX)
+    list(APPEND VF_LIBRARIES OpenMP::OpenMP_CXX)
 endif()
 
 vf_add_library(BUILDTYPE static PUBLIC_LINK basics muparser ${VF_LIBRARIES} PRIVATE_LINK lbm mpi logger)
 
-
 vf_get_library_name(library_name)
 
 target_include_directories(${library_name} PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}/BoundaryConditions)

src/cpu/VirtualFluidsCore/Grid/BasicCalculator.cpp

@@ -324,7 +324,7 @@ void BasicCalculator::interpolation(int startLevel, int maxInitLevel)
 //////////////////////////////////////////////////////////////////////////
 void BasicCalculator::applyPreCollisionBC(int startLevel, int maxInitLevel)
 {
-    // startLevel bis maxInitLevel
+    // from startLevel to maxInitLevel
     for (int level = startLevel; level <= maxInitLevel; level++) {
         int size = (int)blocks[level].size();
 #ifdef _OPENMP
@@ -349,7 +349,7 @@ void BasicCalculator::applyPreCollisionBC(int startLevel, int maxInitLevel)
 //////////////////////////////////////////////////////////////////////////
 void BasicCalculator::applyPostCollisionBC(int startLevel, int maxInitLevel)
 {
-    // startLevel bis maxInitLevel
+    //  from startLevel to maxInitLevel
     for (int level = startLevel; level <= maxInitLevel; level++) {
         int size = (int)blocks[level].size();
 #ifdef _OPENMP

src/cpu/VirtualFluidsCore/LBM/CumulantK17LBMKernel.cpp

@@ -39,7 +39,6 @@
 #include "Block3D.h"
 #include "BCArray3D.h"
 
-
 #define PROOF_CORRECTNESS
 
 using namespace UbMath;

src/cpu/VirtualFluidsCore/LBM/CumulantK17LBMKernel.h

@@ -79,7 +79,7 @@ protected:
 };
 
 ////////////////////////////////////////////////////////////////////////////////
-//! \brief forward chimera transformation \ref forwardInverseChimeraWithK 
+//! \brief forward chimera transformation \ref forwardInverseChimeraWithK
 //! Transformation from distributions to central moments according to Eq. (6)-(14) in
 //! <a href="https://doi.org/10.1016/j.jcp.2017.05.040"><b>[ M. Geier et al. (2017), DOI:10.1016/j.jcp.2017.05.040 ]</b></a>
 //! Modified for lower round-off errors.
@@ -112,7 +112,7 @@ inline void CumulantK17LBMKernel::backwardInverseChimeraWithK(LBMReal& mfa, LBMR
     mfb = m1;
 }
 ////////////////////////////////////////////////////////////////////////////////
-//! \brief forward chimera transformation \ref forwardChimera 
+//! \brief forward chimera transformation \ref forwardChimera
 //! Transformation from distributions to central moments according to Eq. (6)-(14) in
 //! <a href="https://doi.org/10.1016/j.jcp.2017.05.040"><b>[ M. Geier et al. (2017), DOI:10.1016/j.jcp.2017.05.040 ]</b></a>
 //! for \f$ K_{abc}=0 \f$. This is to avoid unnessary floating point operations.
@@ -128,7 +128,7 @@ inline void CumulantK17LBMKernel::forwardChimera(LBMReal& mfa, LBMReal& mfb, LBM
     mfa = m1;
 }
 ////////////////////////////////////////////////////////////////////////////////
-//! \brief backward chimera transformation \ref backwardChimera 
+//! \brief backward chimera transformation \ref backwardChimera
 //! Transformation from central moments to distributions according to Eq. (57)-(65) in
 //! <a href="https://doi.org/10.1016/j.jcp.2017.05.040"><b>[ M. Geier et al. (2017), DOI:10.1016/j.jcp.2017.05.040 ]</b></a>
 //! for \f$ K_{abc}=0 \f$. This is to avoid unnessary floating point operations.

src/cpu/VirtualFluidsCore/LBM/D3Q27System.h

@@ -35,14 +35,13 @@
 #define D3Q27SYSTEM_H
 
 #include <cmath>
-#include <iostream>
 #include <string>
+#include <iostream>
 
 #include "LBMSystem.h"
 #include "UbException.h"
 #include "UbMath.h"
 
-
 //! \brief namespace for global system-functions
 namespace D3Q27System
 {
@@ -148,7 +147,6 @@ static const int ET_BNW = 11;
 static const int ET_TSW = 12;
 static const int ET_BNE = 12;
 
-
 //////////////////////////////////////////////////////////////////////////
 // MACROSCOPIC VALUES
 /*=====================================================================*/

src/cpu/VirtualFluidsCore/LBM/LBMKernel.h

@@ -53,7 +53,6 @@ public:
 
 public:
     LBMKernel();
-    virtual ~LBMKernel() = default;
 
     virtual SPtr<LBMKernel> clone() = 0;
 

src/cuda/CMakeLists.txt

 project(cuda LANGUAGES CUDA CXX)
 
-vf_add_library(NAME cuda PUBLIC_LINK logger)
+vf_add_library(NAME vf_cuda PUBLIC_LINK logger)

src/gpu/VirtualFluids_GPU/CMakeLists.txt

@@ -5,8 +5,7 @@ if(MSVC)
     set(additional_libraries ws2_32 Traffic) # ws_32 throws an error on Phoenix
 endif()
 
-vf_add_library(PUBLIC_LINK basics lbmCuda PRIVATE_LINK ${additional_libraries} GridGenerator MPI::MPI_CXX cuda)
-
+vf_add_library(PUBLIC_LINK basics lbmCuda PRIVATE_LINK ${additional_libraries} GridGenerator MPI::MPI_CXX vf_cuda)
 
 #SET(TPN_WIN32 "/EHsc")
 #https://stackoverflow.com/questions/6832666/lnk2019-when-including-asio-headers-solution-generated-with-cmake

src/gpu/VirtualFluids_GPU/Kernel/Kernels/BasicKernels/FluidFlow/Compressible/RunLBMKernel.cuh

@@ -41,7 +41,7 @@ __global__ void runKernel(KernelFunctor kernel, GPUKernelParameter kernelParamet
 
     DistributionWrapper distributionWrapper {
         kernelParameter.distributions,
-        kernelParameter.size_Mat,
+        (unsigned int)kernelParameter.size_Mat,
         kernelParameter.isEvenTimestep,
         k,
         kernelParameter.neighborX,