Contents

#! /usr/bin/env ruby

require "rubygems"

gem "vasputils"
require "vasputils.rb"

gem "crystalcell"
require "crystalcell/latticeaxes.rb"
require "crystalcell/cell.rb"

puts "       a,        b,        c,  alpha,   beta,  gamma,     volume, file"
ARGV.each do |file|
  axes = VaspUtils::Poscar.load_file(file).axes
  printf("%8.5f, %8.5f, %8.5f, %6.2f, %6.2f, %6.2f, ",
    *(axes.get_lattice_constants))
  printf("%10.5f, ", Cell.new(axes).calc_volume) # show volume
  puts file
end

Version data entries

2 entries across 2 versions & 1 rubygems

Version	Path
vasputils-0.0.11	bin/latticeconstants
vasputils-0.0.10	bin/latticeconstants