Welcome to the Github website for Computational Catalysis and Materials (CCM) group at UCONN.

Overview

Research in the CCM group is mostly done using the Vienna Ab initio Simulation Package (VASP) and Quantum ESPRESSO (QE). We also use Atomic Simulation Environment (ASE) and other tools to visualize, manipulate and post-process calculations. Computing resources in the CCM group are provided by UCONN’s HPC facility on the Storrs campus and Texas Advanced Computing Center (TACC)’s Stampede system.

This website provides useful instructions and resources for research in our group, including but not limited to:

Getting Started

• Setting up accounts on HPC clusters.
• Tutorials
  1. UNIX Command Lines
  2. Python

Conducting Calculations

• Running Jobs on clusters.
• Introduction to packages.
  1. ASE
  2. DFT Codes:
     1. VASP
     2. Quantum Espresso

Our Codes

Useful Links

1. UNIX Tutorial for Beginners
2. Top 10 Best Cheat Sheets and Tutorials for Linux / UNIX Commands
3. Intro to Vim and Nano
4. Atomic Simulation Environment
5. CatApp
6. Searchable CatApp
7. Scaling Relations Plotter
8. CatMAP