CAVS / Capabilities / Materials Modeling / ICME / Code Repository / Python

Integrated Computational Materials Engineering (ICME)

Python

Overview

Python is an open source coding language available here. Though they have released their version 3, most codes and most default installations are Python 2.7.

Tutorials

Scripts

LAMMPS

  • Example of Using LAMMPS from Python
  • FCC (111) Surface Generation Script
  • Calculation of elastic constants

VASP

  • Example of creating different crystal structures with Python VASP
  • Surface formation energy calculation for fcc (111), (110) and (100)

Quantum ESPRESSO

  • Python code for post-processing EvsA and EvsV files from running Quantum Espresso simulations using the ev_curve.bash script to generate plots for the EvV and EvA curves for Quantum Espresso
  • Python code for post-processing SUMMARY files from running Quantum Espresso simulations using the ev_curve.bash script to generate a plot for a convergence study for Quantum Espresso
  • Python code for post-processing .out files files from running Quantum Espresso simulations to generate a plot for the ecut convergencerate for Quantum Espresso
  • Python code for post-processing SUMMARY, EsvA , EsvV, and evfit.# files from running Quantum Espresso simulations using the ev_curve.bash script to generate a plot comparing the effect of using the different equations of state in the evfit code for Quantum Espresso
  • Python code for post-processing evfit.# files from running Quantum Espresso simulations and using the evfit.f routine to fit to multiple equations of state for Quantum Espresso