Auto-QChem is published!. Free pdf is accessible here
Open your terminal (bash or Anaconda prompt) and activate your python environment
conda activate autoqchem
Navigate to the source code of your repository (top level directory where auto-qchem is installed). This
directory shall contain a setup.py
file. To check if it's there execute ls
.
cd your_auto_qchem_directory
Update your code from github and re-install the package
git pull
python setup.py install
Template notebooks are stored in the auto-qchem repository under in notebooks
directory
cd your_auto_qchem_directory
cd notebooks
Start a jupyter notebook
jupyter-notebook
A new tab will open in your system web browser from which you can run the notebooks. An excellent documentation on jupyter notebooks and how to run them exists here.