Setting up your system

In order to follow this workshop, you will need access to VeloxChem.

You can work on the content of Day 1 entirely online using Binder to run the Jupyter notebooks in the cloud. If you prefer to work locally, you will need to set up your Python environment correctly: we recommend using the Conda package and enviroment manager, as it provides a convenient way to install binary packages, including VeloxChem, in an isolated, reproducible software environment.

Install Miniconda

Follow the official Miniconda installation instructions for your platform:

For all platforms, make sure to select the Python 3.8, 64 bit installer.


The VeloxChem binary package is currently only avaiable for the x86_64 architecture.

Creating an environment and installing packages

Once you have conda installed and correctly configured you can use the environment.yml file to install the dependencies. First save it to your hard drive by clicking the link, and then in a terminal (Anaconda Prompt on Windows) navigate to where you saved the file and type:

$ conda env create -f environment.yml

You then need to activate the new environment by:

$ conda activate workshop

Now you should have VeloxChem, Python, JupyterLab and a few other packages installed!

Compiling VeloxChem from source

Please refer to the instructions for Setting up VeloxChem on a HPC cluster.