Build ReacNetGenerator#
To build ReacNetGenerator by yourself, first, you need to download the source code from the Releases page or use git
to clone the latest code:
git clone https://github.com/deepmodeling/reacnetgenerator
cd reacnetgenerator
Then build ReacNetGenerator with one of the following guides: Use Test installation by Install Anaconda or Miniconda to obtain conda and build in the main directory of ReacNetGenerator: Install Docker and build in the main directory of ReacNetGenerator:Installing via pip#
pip
to install in the main directory of ReacNetGenerator. Note that a C/C++ compiler must be installed.# upgrade pip as old pip may not be supported
pip install -U pip
pip install .
reacnetgenerator -h
Building a conda package#
conda config --add channels conda-forge
conda build conda/recipe
conda install reacnetgenerator --use-local
reacnetgenerator -h
Building a Docker Image#
docker build . -t njzjz/reacnetgenerator
docker run njzjz/reacnetgenerator reacnetgenerator -h