Contents

#! /usr/bin/env ruby
# coding: utf-8

require "vasputils"
require 'thor'

class KpointsCommand < Thor
  desc "generate [option] settings", "Generate KPOINTS"
  long_desc " Generate KPOINTS file. \n" +
  "E.g., kpoints generate --mesh 2 3 4 --shift 0.1 0.2 0.3 --monkhorst"

  option :mesh, banner: '[array]', desc: 'Indicate mesh', type: :array
  option :shift, banner: '[array]', desc: 'Indicate shift', type: :array
  option :monkhorst, desc: 'Use Monkhorst packing'
  option :length, desc: 'Wavelength in real space. Need POSCAR.'
  def generate
    if options[:length]
      axes = VaspUtils::Poscar.load_file('POSCAR').axes
      lc =  CrystalCell::LatticeAxes.axes_to_lc(axes)
      l = options[:length].to_f
      mesh = []
      3.times do |i|
        mesh[i] = (l/lc[i]).ceil
      end
    end

    if options[:mesh]
      mesh = options[:mesh]
      unless mesh.size == 3
        puts "Three integers must be indicated as argument of --mesh option. Exit."
        exit
      end
      mesh.map!{|i| i.to_i}
    end

    if options[:shift]
      shift = options[:shift]
      unless shift.size == 3
        puts "Three integers must be indicated as argument of --shift option. Exit."
        exit
      end
      shift.map!{|i| i.to_f}
    end

    type = :monkhorst if options[:monkhorst]

    mesh  ||= [1,1,1]
    shift ||= [0.0, 0.0, 0.0]
    type  ||= :gamma_center

    hash = {
      :comment => 'Generated by vasputils/bin/kpoints.',
      :points  => nil,
      :scheme  => :automatic,
      :mesh    => mesh ,
      :shift   => shift,
      :type    => type 
    }

    kpoints = VaspUtils::Kpoints.new(hash)
    kpoints.dump(STDOUT)
  end
end

KpointsCommand.start(ARGV)

Version data entries

6 entries across 6 versions & 1 rubygems

Version	Path
vasputils-0.1.7	bin/kpoints
vasputils-0.1.6	bin/kpoints
vasputils-0.1.5	bin/kpoints
vasputils-0.1.4	bin/kpoints
vasputils-0.1.3	bin/kpoints
vasputils-0.1.2	bin/kpoints