/python-pwscf

Python helper library for QUANTUM ESPRESSO

Primary LanguagePythonOtherNOASSERTION

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)

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