Welcome to pyEMTO’s documentation!

Note

This is pyEMTO’s html documentation. pyEMTO is a toolkit used to:

1. Easily generate input files and corresponding batch scripts for the EMTO (Exact Muffin-Tin Orbitals) solid-state physics software.
2. Automating routine tasks such as calculation of ground state volume and elastic constants.
3. Analysing the results.

Development of this project started when the authors needed a fast and convenient way to generate large amounts of input files for various different types of calculations with the EMTO software. The design goal of pyEMTO is to minimise time spent on writing input files and other “repetitive” tasks in the most convenient and reliable way possible.

Contents:

• Features
• Installation
• Example scripts
  • Ground state volume of bcc bulk iron
  • Elastic constants of bcc bulk iron
  • Ground state volume and elastic constants of hcp bulk titanium
  • Ground state volume of fcc CoCrFeMnNi high-entropy alloy using DLM
• pyEMTO Code Reference
  • Main class
  • latticeinputs package
  • emtoinputs package
  • EOS package
  • utilities package
• pyEMTO presentation

Indices and tables

• Index
• Module Index
• Search Page