Contents

#! /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

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.12	bin/latticeconstants