Initial setup

Contents

Initial setup#

Installation#

Create an environment

conda create --channel conda-forge --name mtkenv python=3.9
conda activate mtkenv

Install the required packages

# MatSciToolKit
pip install git+https://github.com/kimrojas/MatSciToolKit.git

# ASE package with dipole moment feature for quantum espresso
# -- This was the first version of ASE master that included the dipole moment feature.
#    More recent version should also work but have not been tested. 
pip install git+https://gitlab.com/ase/ase.git@f1b37b76dda641bcdd7dc3f41a5aa243659f4a99

Quantum espresso installation and Pseudopotentials

QE installation details can be found in the QE installation guide.
Pseudopotentials used in tutorials come from the GBRV library.