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:

Installing via pip

Use 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 .

Test installation by

reacnetgenerator -h

Building a conda package

Install Anaconda or Miniconda to obtain conda and build in the main directory of ReacNetGenerator:

conda config --add channels conda-forge
conda build conda/recipe
conda install reacnetgenerator --use-local
reacnetgenerator -h

Building a Docker Image

Install Docker and build in the main directory of ReacNetGenerator:

docker build . -t njzjz/reacnetgenerator
docker run njzjz/reacnetgenerator reacnetgenerator -h