python-pwscf

Python helper library for QUANTUM ESPRESSO

• classes for parsing and manipulating data from pw.x, and gipaw.x
  • md.Md(infile, outfile) is an object for fetching data from molecular dynamics simulations using pw.x
  • efg.Efg(outfile) is an object for fetching data from EFG calculations with gipaw.x
• namelist.Namelist() is for scripting the creation of input files for pw.x
• fundamental constants
• atomic data (mass, gyromagnetic ratios, quadrupole moments, etc)