Installation

Here we provide a short installation guide for VizChemoton based on using an Anaconda environment (e.g., my_env).

# Initialize conda
source $(conda info --base)/etc/profile.d/conda.sh

# Create the conda environment with Python 3.6
conda create --name my_env python=3.6

# Activate the conda environment
conda activate my_env

# Install Chemoton
git clone https://github.com/qcscine/chemoton.git
cd chemoton
git checkout 3.1.0
# make sure python3 from my_env is called
python3 -m pip install -r requirements.txt
python3 -m pip install .
cd ..

# Install amk-tools
git clone https://gitlab.com/dgarayr/amk_tools.git
cd amk_tools
python3 -m pip install -e .
cd ..

# Install VizChemoton
git clone https://github.com/petrusen/vizchemoton.git
cd vizchemoton
python3 -m pip install -r ./requirements.txt
python3 -m pip install .