.. _setup: 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. .. todo:: * Mention that on PDC there is a module (or there will be) * These instructions depend on the final release. For the content of Day 2, you will have to compile VeloxChem on your cluster. 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 :download:`environment.yml <../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: Compiling VeloxChem from source ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Please refer to the instructions for `Setting up VeloxChem on a HPC cluster `_.