Sha256: 64486fd9f818d4065abbfeba27dd39f46a6870634f15f620ad94602aabb85fc0
Contents?: true
Size: 412 Bytes
Versions: 10
Compression:
Stored size: 412 Bytes
Contents
#! /usr/bin/env ruby
require "vasputils/poscar.rb"
require "crystal/latticeaxes.rb"
require "crystal/cell2.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
end
Version data entries
10 entries across 10 versions & 1 rubygems