Setting up your system
Contents
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 Linux see https://docs.conda.io/en/latest/miniconda.html#linux-installers
For macOS see https://docs.conda.io/en/latest/miniconda.html#macosx-installers
For Windows see https://docs.conda.io/en/latest/miniconda.html#windows-installers
For all platforms, make sure to select the Python 3.8, 64 bit installer.
Note
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.