#! /usr/bin/env ruby require "rubygems" require "vasputils" #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, ", CrystalCell::Cell.new(axes).calc_volume) # show volume puts file end