Setup Guide

Getting Started

  1. Sign up at GitHub if you don’t already have an account. Don’t forget to apply for the GitHub Student Developer Pack by verifying your student status.

  2. Download and install git. For a beginner-friendly tutorial, refer to this guide.

  3. Download and install Miniconda.

  4. Download and install PyCharm. Request the free Student Pack with your university email.

  5. Get familiar with Unix. This is needed when you remotely access the supercomputing systems from your local computer. As there is no UI/UX, you will need to be able to use terminal. Here is one tutorial that you can go through.

  6. Get familiar with Vim. This is an editor that you use for editing files on the remote computer, the best way to learn vim is to open a terminal and type vim. If it is installed, it should fire up the vim tutorial for you to go through. Here is a brief introduction to Vim.

  7. Get familiar with CHEMSMART, our automation toolkit for computational chemistry. CHEMSMART streamlines the entire computational workflow, from preparing and submitting quantum chemistry calculations to analysing results, performing thermochemistry analyses, managing data, and generating publication-quality figures. Learning CHEMSMART early will greatly improve your efficiency and help you follow the group’s recommended workflows. Begin with the video tutorials on YouTube and Bilibili, then refer to the CHEMSMART GitHub repository and ReadTheDocs documentation for installation guides, tutorials, examples, and API documentation.

Computing Resources

The group uses the CUHK High Performance Computing (HPC) Cluster for computational research. If your project requires access to the HPC cluster, please first obtain approval from Professor Zhang, and then contact Huiwen to apply for a cluster account.