Contents

#! /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['default_potcar']
)
vpc.dump(elements, STDOUT)

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.12	bin/genpotcar