Features

• Written in Python.
• Similar in concept to the Atomic Simulation Environment (ASE).
• Integration with the cluster’s job scheduler (currently only SLURM implemented).
• Generating large amounts of input files becomes easy.
• EMTO calculations controlled by Python language:
  • Full control over everything
• The goal is to minimise time spent on things that can reliably be automated.
• High-quality EOS module for Equation Of State fitting:
  • Morse
  • Murnaghan
  • Birch-Murnaghan
  • SJEOS
  • Vinet
  • Pourier-Tarantola
  • Anton-Schmidt
  • Taylor series
  • Polynomial fit
• Built-in functions for result analysis:
  • Determine ground state lattice constants, bulk moduli, energy and elastic constants.