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.

  • Example of Using LAMMPS from Python
  • FCC (111) Surface Generation Script
  • Calculation of elastic constants
  • Example of creating different crystal structures with Python VASP
  • Surface formation energy calculation for fcc (111), (110) and (100)
  • 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