This software is a general purpose classical simulation package. It has been developed at the University of Amsterdam (Amsterdam, The Netherlands) during 2022/2024 in active collaboration with Eindhoven University of Technology (Eindhoven, Netherlands), Delft University of Technology (Delft, The Netherlands), and Northwestern University (Evanston, USA).

Drs. Youri Ran, University of Amsterdam
Drs. Shrinjay Shoarma, Delft University of Technology
Drs. Zhao Li, Northwestern University
Dr. David Dubbeldam, University of Amsterdam
Prof. Sofia Calero, Eindhoven University of Technology
Prof. Thijs Vlugt, Delft University of Technology
Prof. Randall Q. Snurr, Northwestern University

Alvaro Vazquez Mayagoitia, Argonne National Lab, contribution to openmp-implementation

export SDKROOT=$(xcrun --sdk macosx --show-sdk-path)

Visual studio 2022 project file included. Showstopper: msvc does not support the multidimensional subscript operator

Edit 'makefile'
CXX=clang++

Set your compiler, e.g.
CXX=clang++-16
or
CXX=clang++-17

wget https://apt.llvm.org/llvm.sh
chmod u+x llvm.sh
sudo ./llvm.sh 17

sudo apt install build-essential git cmake
sudo add-apt-repository 'deb http://apt.llvm.org/jammy/ llvm-toolchain-jammy-17 main'
sudo add-apt-repository 'deb-src http://apt.llvm.org/jammy/ llvm-toolchain-jammy-17 main'
sudo apt install libllvm-17-ocaml-dev libllvm17 llvm-17 llvm-17-dev llvm-17-runtime
sudo apt install libc++-17-dev libc++abi-17-dev libomp-17-dev pybind11-dev python3-pybind11 liblapack-dev clang-tools-17
cd src
make -f makefile-manual
make -f makefile-manual install

sudo dnf group install "Development Tools"
sudo dnf install llvm-toolset
sudo dnf install llvm-devel clang-devel
sudo dnf install lldb python3-lit
sudo dnf install cmake
#sudo dnf install fmt-devel
sudo dnf --enablerepo=devel install python3-devel python3.11-pybind11-devel
sudo dnf --enablerepo=devel install pybind11-devel
sudo dnf --enablerepo=devel install lapack-devel
Note: no libc++-devel for Redhat-8

sudo dnf group install "Development Tools"
sudo dnf install llvm-toolset
sudo dnf install llvm-devel clang-devel
sudo dnf install lldb python3-lit
sudo dnf install cmake
sudo dnf install fmt-devel
sudo dnf --enablerepo=devel install python3-devel python3-pybind11
sudo dnf --enablerepo=devel install pybind11-devel
sudo dnf --enablerepo=devel install lapack-devel
Note: no libc++-devel for Redhat-9, the one of Fedora 38 works
wget https://kojipkgs.fedoraproject.org//packages/libcxx/16.0.6/1.fc38/x86_64/libcxx-16.0.6-1.fc38.x86_64.rpm
wget https://kojipkgs.fedoraproject.org//packages/libcxx/16.0.6/1.fc38/x86_64/libcxx-devel-16.0.6-1.fc38.x86_64.rpm
wget https://kojipkgs.fedoraproject.org//packages/libcxx/16.0.6/1.fc38/x86_64/libcxx-static-16.0.6-1.fc38.x86_64.rpm
wget https://kojipkgs.fedoraproject.org//packages/libcxx/16.0.6/1.fc38/x86_64/libcxxabi-16.0.6-1.fc38.x86_64.rpm
wget https://kojipkgs.fedoraproject.org//packages/libcxx/16.0.6/1.fc38/x86_64/libcxxabi-devel-16.0.6-1.fc38.x86_64.rpm
wget https://kojipkgs.fedoraproject.org//packages/libcxx/16.0.6/1.fc38/x86_64/libcxxabi-static-16.0.6-1.fc38.x86_64.rpm
sudo dnf install libcxx*.rpm

for a parallel build using 16 cores use:
make -j 16 release
make -j 16 debug
make -j 16 shared

make
defaults to
make release

to clean: make clean

cd examples/basic/1_mc_methane_in_box
./run

sudo apt install build-essential git cmake ninja-build
sudo apt install llvm-17 clang-17 clang-tools-17 clang-tidy-17 libc++-17-dev libc++abi-17-dev libomp-17-dev
sudo apt pybind11-dev python3-pybind11
sudo apt liblapack-dev
sudo apt doxygen graphviz
cmake -B build -GNinja -DCMAKE_INSTALL_PREFIX=${HOME}/raspa3 -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_BUILD_WITH_INSTALL_RPATH=ON -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTING=ON .
cmake --build build (or: ninja -C build -v)
cmake --install build --config Release
ctest --test-dir build/tests --verbose
ctest --test-dir build/tests/raspakit-tests --verbose

export CXX=/usr/local/opt/llvm@17/bin/clang++
export CC=/usr/local/opt/llvm@17/bin/clang
export CXX=g++-13
export CC=gcc-13
mkdir build
cd build
cmake .. -GNinja
cmake --build . -v
cmake --build build --target test
cmake --build build --target docs

mkdir ~/software
mkdir ~/source
cd ~/source
wget https://github.com/Kitware/CMake/releases/download/v3.29.1/cmake-3.29.1.tar.gz
tar -zxvf cmake-3.29.1.tar.gz
cd cmake-3.29.1
./bootstrap --prefix=${HOME}/software
make
make install
cd ~/source

wget https://github.com/llvm/llvm-project/archive/refs/tags/llvmorg-17.0.6.tar.gz
tar -zxvf llvmorg-17.0.6.tar.gz
cd llvm-project-llvmorg-17.0.6
mkdir build
~/software/bin/cmake -G Ninja -S llvm -B build -DCMAKE_INSTALL_PREFIX=${HOME}/software -DCMAKE_BUILD_TYPE=Release -DLLVM_ENABLE_PROJECTS="clang;openmp;lld" -DLLVM_ENABLE_RUNTIMES="compiler-rt;libcxx;libcxxabi;libunwind" -DLLVM_TARGETS_TO_BUILD=X86 -DLLVM_RUNTIME_TARGETS="x86_64-unknown-linux-gnu" -DLLVM_BINUTILS_INCDIR=/usr/include
ninja -C build
ninja -C build install
~/software/bin/cmake -G Ninja -S runtimes -B build -DCMAKE_INSTALL_PREFIX=${HOME}/software -DCMAKE_BUILD_TYPE=Release -DCMAKE_C_COMPILER=${HOME}/software/bin/clang -DCMAKE_CXX_COMPILER=${HOME}/software/bin/clang++ -DLLVM_ENABLE_RUNTIMES="libcxx;libcxxabi;libunwind"
rm -rf build
mkdir build
ninja -C build
ninja -C build install

wget https://github.com/pybind/pybind11/archive/refs/tags/v2.12.0.tar.gz
tar -zxvf v2.12.0.tar.gz
cd pybind11-2.12.0
mkdir build
cmake3 -B build -DCMAKE_INSTALL_PREFIX=${HOME}/software .
make -j 16
make install

wget https://github.com/ninja-build/ninja/archive/refs/tags/v1.11.1.tar.gz
tar -zxvf v1.11.1.tar.gz
cd ninja-1.11.1/

use run file:

#! /bin/sh -f
export RASPA_DIR=${HOME}/raspa3
export LD_LIBRARY_PATH=${HOME}/software/lib
../../../src/raspa3.exe

mkdir build
cmake -B build -GNinja -DCMAKE_INSTALL_PREFIX=${HOME}/raspa3 -DCMAKE_CXX_COMPILER=/usr/local/opt/llvm@17/bin/clang++ -DCMAKE_BUILD_WITH_INSTALL_RPATH=ON -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTING=ON .
cmake --build build (or: ninja -C build -v)
cmake --install build --config Release
ctest --test-dir build/tests --verbose
ctest --test-dir build/tests/raspakit-tests --verbose

export PATH=${HOME}/software/bin/:${PATH}
mkdir build
${HOME}/software/bin/cmake -B build -GNinja -DCMAKE_INSTALL_PREFIX=${HOME}/raspa3 -DCMAKE_CC_COMPILER=${HOME}/software/bin/clang -DCMAKE_CXX_COMPILER=${HOME}/software/bin/clang++ -DCMAKE_BUILD_WITH_INSTALL_RPATH=ON -DCMAKE_MAKE_PROGRAM=${HOME}/software/bin/ninja -DCMAKE_BUILD_TYPE=Release .
${HOME}/software/bin/cmake --build build (or: ninja -C build -v)
${HOME}/software/bin/cmake --install build --config Release
${HOME}/software/bin/ctest --test-dir build/tests --verbose
${HOME}/software/bin/ctest --test-dir build/tests/raspakit-tests --verbose

cb build
ninja package
rpm -qlp /home/dubbelda/source/raspa3/build/raspa3-3.0.0-1.el7.centos.x86_64.rpm