bin/latticeconstants in vasputils-0.0.9 vs bin/latticeconstants in vasputils-0.0.10

- old
+ new

@@ -1,14 +1,19 @@ #! /usr/bin/env ruby -require "vasputils/poscar.rb" -require "crystal/latticeaxes.rb" -require "crystal/cell2.rb" +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 = 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, ", Cell2.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, ", Cell.new(axes).calc_volume) # show volume + puts file end