1. Installation

1.1. Prerequisites

The installation of DeepFlame is simple and requires OpenFOAM-7, LibCantera, and PyTorch.

Note

If Ubuntu is used as the subsystem, please use Ubuntu:20.04 instead of the latest version. OpenFOAM-7 accompanied by ParaView 5.6.0 is not available for Ubuntu-latest.

First install OpenFOAM-7 if it is not already installed.

sudo sh -c "wget -O - https://dl.openfoam.org/gpg.key | apt-key add -"
sudo add-apt-repository http://dl.openfoam.org/ubuntu
sudo apt-get update
sudo apt-get -y install openfoam7

OpenFOAM 7 and ParaView 5.6.0 will be installed in the /opt directory.

LibCantera and PyTorch are installed via conda. DNN version aims to support computation on CUDA. If you have compatible platform, run the following command to install DeepFlame.

conda create -n df-pytorch python=3.8
conda activate df-pytorch
conda install -c cantera libcantera-devel
conda install pytorch torchvision torchaudio pytorch-cuda=11.6 -c pytorch -c nvidia
conda install pybind11 easydict

Note

Please go to PyTorch’s official website to check your system compatability and choose the installation command line that is suitable for your platform.

Note

Check your Miniconda3/envs/libcantera directory and make sure the install was successful (lib/ include/ etc. exist).

1.2. Configure

You need to source your OpenFOAM-7. .. code-block:: bash

source $HOME/OpenFOAM/OpenFOAM-7/etc/bashrc

This depends on your own path for OpenFOAM bashrc.

1.3. Build and Install

DeepFlame with DNN capatibility is installed through: .. code-block:: bash

git clone https://github.com/deepmodeling/deepflame-dev.git cd deepflame-dev source ./bashrc . install.sh –use_pytorch

Note

You may come accross an error regarding shared library libmkl_rt.so.2 when libcantera is installed through cantera channel. If so, go to your conda environment and check the existance of libmkl_rt.so.2 and libmkl_rt.so.1, and then link libmkl_rt.so.2 to libmkl_rt.so.1.

cd ~/miniconda3/envs/df-pytorch/lib
ln -s libmkl_rt.so.1 libmkl_rt.so.2

1.4. Other Options

DeepFlame also provides users with LibTorch integraotr and CVODE integrator.

If you choose to use LibTorch (C++ API for Torch), first create the conda env and install LibCantera:

conda create -n df-libtorch
conda activate df-libtorch
conda install -c cantera libcantera-devel

Then you can pass your own libtorch path to DeepFlame. .. code-block:: bash

. install.sh –libtorch_dir /path/to/libtorch/

Note

Some compiling issues may happen due to system compatability. Instead of using conda installed Cantera C++ lib and the downloaded Torch C++ lib, try to compile your own Cantera and Torch C++ libraries.

If your are using DeepFlame’s CVODE solver without DNN model, just install LibCantera via conda.

conda create -n df-notorch
conda activate df-notorch
conda install -c cantera libcantera-devel

If the conda env df-notorch is activated, install DeepFlame by running:

. install.sh

If df-notorch not activated (or you have a self-complied libcantera), specify the path to your libcantera:

. install.sh --libcantera_dir /your/path/to/libcantera/