#! /usr/bin/env ruby # coding: utf-8 require "optparse" require "rubygems" gem "vasputils" require "vasputils.rb" # option analysis OPTIONS = {} op = OptionParser.new #op.on("-p POSCAR", "--poscar=POSCAR", "Element data from POSCAR. (vasp 5 sytle POSCAR only.)"){|v| OPTIONS[:poscar] = v} #op.on("-o", "--output-file", "Output to POTCAR file."){|v| OPTIONS[:poscar] = v} op.parse!(ARGV) #cell = VaspUtils::Poscar.load_file ARGV[0] #elements = cell.elements.uniq elements = ARGV setting = VaspUtils::Setting.new vpc = VaspUtils::Potcar::Concatenater.new( setting['potcar_dir'], setting['element_potcar'] ) vpc.dump(elements, STDOUT)