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