README for catchyFOAM

Laurien Vandewalle, August 2020

For any problems related to installation or other questions regarding the code, contact Laurien.Vandewalle@UGent.be

About catchyFOAM

catchyFOAM (CATCHY = CATalytic CHemistrY) provides a set of OpenFOAM libraries, solvers and utilities for problems involving heterogeneous catalytic chemistry.

The most important developments are made in the thermophysicalModels library, which is at the basis of many other libraries (such as combustionModels, ThermophysicalTransportModels, ...). The necessary libraries depending on thermophysicalModels are therefore copied from the local OpenFOAM installation, linked to the catchyFOAM thermo and recompiled. These new libraries are then used in the catchyFOAM solvers and utilities.

Installation prerequisites

OpenFOAM

catchyFOAM is compatible with OpenFOAM-8 (OpenFOAM Foundation). For download instructions, see [https://openfoam.org/version/8].

(optional) Cantera

catchyFOAM comes with a utility to convert Cantera mechanism files into OpenFOAM format, canteraToFoam (as an alternative to the chemkinToFoam utility available by default). To install canteraToFoam, Cantera needs to be installed.

Get the Cantera source code from Github

    git clone https://github.com/Cantera/cantera

Detailed installation instructions can be found here. For Ubuntu, the following commands should do the trick

    sudo apt-get install g++ gfortran scons libboost-dev python3 python3-dev python3-setuptools python3-numpy python3-ruamel.yaml python3-pip
    pip3 install Cython

    cd cantera
    scons build prefix='$HOME/.local' python_cmd=/usr/bin/python3
    scons install
    cd ..

Install catchyFOAM

Get the catchyFOAM source code from Github

    git clone https://github.com/lavdwall/catchyFOAM.git

By default, it is assumed that the catchyFOAM repository is located in $HOME/OpenFOAM. If this is not the case, adjust catchyFOAM/etc/bashrc accordingly. Also, if Cantera is installed in a non-default location, it can be set in catchyFOAM/etc/bashrc.

Navigate to the catchyFOAM repository and run

    ./Allwmake

This will install all libraries, solvers and utilities.

To use catchyFOAM, the catchyFOAM environment should be set by sourcing the catchyFOAM/etc/bashrc file. This can be done by adding the following line at the end of the user's .bashrc file (to be adjusted accordingly if catchyFOAM is not located in $HOME/OpenFOAM)

    source $HOME/OpenFOAM/catchyFOAM/etc/bashrc

Uninstall catchyFOAM

To clean the installation, run

    ./Allwclean

Documentation

See the corresponding paper: https://pubs.acs.org/doi/10.1021/acs.energyfuels.0c02824

lavdwall / catchyFOAM

readme