quantum-espresso/PW/tools

A collection of simple tools for specific tasks:

ev.x : 
 Run interatively. It reads a file containing 2 columns: lattice parameter and
 corresponding total energy, it gives in output optimized lattice parameter,
 bulk modulus and more.
 Contributions by Eyvaz Isaev

dist.x : 
 Same input as pw.x, find distances, nearest neighbors, angles taking into 
 account periodicity - now a link to pw.x

ibrav2cell.x :
  read a &system namelist containing only ibrav and celldm(1..6) (same meaning as in pw.x and cp.x)
  prints on standard output the unit cell in Bohr

cell2ibrav.py :
  python script that takes a unit cell in Bohr or Angstrom units and find the value
  of ibrav and celldm(1..6) that generate it. Run 'cell2ibrav.py -h' for help.
  (it works in the stupidest way possible, by checking all of them, it uses ibrav2cell.x)

pwi2xsf.sh, pwo2xsf.sh :
  convert a pw.x input or output to the xcrysden format

qeout2axsf.sh :
  convert pw.x output to aniimated xcrysden file

cif2qe.sh :
  generate a pw.x format from the crystal structure in a cif file 

castep2qe.sh :
  convert a CASTEP input to pw.x

md_analyzer.sh :
  it reads the pw.x output of an md run and prints, for each step, total, kinetic and potential energies, and temperature