bin/latticeconstants in vasputils-0.0.11 vs bin/latticeconstants in vasputils-0.0.12

- old
+ new

@@ -1,19 +1,17 @@ #! /usr/bin/env ruby require "rubygems" +require "vasputils" -gem "vasputils" -require "vasputils.rb" +#gem "crystalcell" +#require "crystalcell/latticeaxes.rb" +#require "crystalcell/cell.rb" -gem "crystalcell" -require "crystalcell/latticeaxes.rb" -require "crystalcell/cell.rb" - -puts " a, b, c, alpha, beta, gamma, volume, file" +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 + 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