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TUHH-TVT / openCOSMO-RS_cpp

GNU General Public License v2.0
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openCOSMO-RS

This is an open source implementation of the COSMO-RS model that uses multiple descriptor sigma profiles. The corresponding publication to this repository is:

Clone it

git clone --recursive --shallow-submodules https://github.com/TUHH-TVT/openCOSMO-RS_cpp.git

Build for python

Build on Windows with Visual Studio (tested with vs community 2019).

  • Please check if you have set the correct directories for the openCOSMORS project. Right now it assumes standard Anaconda installation on Windows.
    • Python include directory
    • Properties > Configuration Properties > C/C++ > Additional Include Directories
    • Python library directory
    • Properties > Configuration Properties > Linker > Additional Library Directories
    • More information here
  • Please check whether the specified instruction set matches your target hardware
    • Properties > Configuration Properties > C/C++ > Code Generation > Enable Enhanced Instruction Set
    • Supported are SSE3, AVX, AVX2/FMA, defaults to SSE3.
    • If this is not set correctly, in the best case it will run slower than it could, in the worsed cased it will crash.
  • A small python project is also included in the bindings folder showing how to use it from within visual studio. To test, build and execute run_example.py.

Build on Windows with cmake (tested with vs community 2019).

  • To run with a specific conda environment, activate the environment before running the commands to build.
  • Please check whether the specified instruction set matches your target hardware
    • you can change this in CMakeLists.txt by setting the appropriate compilation flag.
    • Supported are SSE3, AVX, AVX2/FMA, defaults to SSE3.
    • If this is not set correctly, in the best case it will run slower than it could, in the worsed cased it will crash.
  • Commands to build
    • cd _openCOSMO-RScpp
    • mkdir build
    • cd build
    • cmake ..
    • cmake --build .
    • the build will default to a debug build. For a release build, use the following:
    • cmake --build . --config Release
  • A small python project is also included in the bindings folder showing how to use it from within visual studio. To test, build, move the *.pyd file into the bindings folder and execute run_example.py.

Build on Linux with gcc (tested with gcc version 9.2.0 and python 3.6):

  • Execute the following command within the bindings folder after adding the corrects paths. (_pybind11_includefolder, _eigen_includefolder, _python_includefolder)
  • Specify the _parallelizationflag [-msse3, -mavx, -mfma]:
  • g++ -fopenmp _parallelizationflag -O3 -Wall -shared -std=c++14 -fPIC `python3 -m pybind11 --includes` bindings_forPython.cpp -o openCOSMORS`python3-config --extension-suffix` -I _pybind11_includefolder -I _eigen_includefolder -I _python_includefolder
  • Example:

    g++ -fopenmp -mavx -O3 -Wall -shared -std=c++14 -fPIC `python3 -m pybind11 --includes` ../code/bindings_forPython.cpp -o openCOSMORS` python3-config --extension-suffix` -I ../pybind11/include -I ../eigen -I /usr/include/python3.6m

Build for MATLAB

Build on Windows and Linux (tested only on windows with vs community 2019 and MATLAB 2019a):

  • Ensure your matlab include folder is set correctly in the file _code/bindingsforMATLAB.cpp:

    • include "matlabroot\extern\include\mex.hpp"

    • include "matlabroot\extern\include\mexAdapter.hpp"

  • matlabroot can be found by executing said command in MATLAB
  • Execute the following file within the bindings folder: _compilemex.m

Build as standalone binary

Build on Windows with cmake (tested with vs community 2019).

  • Please check whether the specified instruction set matches your target hardware
    • you can change this in CMakeLists.txt by setting the appropriate compilation flag.
    • Supported are SSE3, AVX, AVX2/FMA, defaults to SSE3.
    • If this is not set correctly, in the best case it will run slower than it could, in the worst cased it will crash.
  • Commands to build
    • cd _openCOSMO-RScpp
    • mkdir build
    • cd build
    • cmake .. -DBINARY=
    • cmake --build .
    • the build will default to a debug build. For a release build, use the following:
    • cmake --build . --config Release

Build on Linux with gcc (tested with gcc version 9.2.0):

  • Commands to build
    • cd bindings
    • Specify the _parallelizationflag [-msse3, -mavx, -mfma]:
    • g++ -fopenmp _parallelizationflag -O3 -Wall -std=c++14 ../code/bindings_forCLI.cpp -o openCOSMORS -I ../eigen -I ../nlohmann

Running

An exemplary file to run the model on python and matlab is included in the bindings folder.

Other COSMO-RS related projects

The reader might be also interested in the following related projects: