Computational Material Science

A compilation of codes, guides, and excercises for computational material science.
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Table of contents

• Setting up the environment
  • Ubuntu standalone setup
  • Ubuntu via WSL 2 setup
• Setting up the softwares
  • Intel parallel studio
  • Python via Anaconda
  • Quantum espresso
  • VASP

Setting up the environment

Ubuntu standalone setup

• A set of guidelines on a basic Ubuntu setup as a standalone or Virtual machine.
  Needs a little more research on making it work with windows (for VM method).
  More information here.

Ubuntu via WSL 2 setup

• A set of guidelines to setup up the WSL 2 on Windows 10 with an Ubuntu OS.
  Less complicated way of working in windows.
  More information here.

Setting up the softwares

Intel parallel studio

• A short guide into the installation of Intel-based compilers, mpi, and mkl.
  More information here.

Python via Anaconda

• A guide to install and use the anaconda python package manager.
  More information here.

Quantum espresso

• A guide and build recipe for desktop-based quantum espresso.
  A good way to learn and test quantum espresso.
  More information here [Intel version].

VASP

• A guide and build recipe for desktop-based VASP.
  A good way to test the VASP build.
  More information Here.