Setting up your system#

In order to follow this workshop, you will need access to the VAMPyR python package and the MRChem program.

You can work on the VAMPyR content entirely online using Binder to run the Jupyter notebooks in the cloud, but some of the MRChem exercises are best performed on a HPC cluster.

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 VAMPyR and MRChem, in an isolated, reproducible software environment.

Please refer to the respective GitHub repositories for different ways of installing:

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.

Cloning the MultiWavelet Tutorial repository#

If you want to run the exercise notebooks locally on your laptop, then you can clone our tutorial repository. We provide a conda environment complete with all the things you need to run the notebooks.

Clone the repostory with:

$ git clone https://github.com/MRChemSoft/multiwavelet-tutorial.git

Then move into this repository:

$ cd multiwavelet-tutorial

To create the environment, use the instructions in the next section. Finally, launch a Jupyter lab instance with:

$ jupyter lab

This should open up a new tab in your default browser. The notebooks can be found in content/notebooks.

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 mw-tutorial

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