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 POTCAR", "--potcar=POTCAR", "Element data from POTCAR. (vasp 5 sytle POTCAR only.)"){|v| OPTIONS[:potcar] = v}
#op.on("-o", "--output-file", "Output to POTCAR file."){|v| OPTIONS[:potcar] = v}
op.parse!(ARGV)

#cell = VaspUtils::Potcar.load_file ARGV[0]
#elements = cell.elements.uniq

#elements = ARGV

encut = ARGV[0].to_i
if encut == 0
    puts "ENCUT must be indicated as an argument."
    exit
end

setting = VaspUtils::Setting.new
items = setting["incar_default"]
#potcar = VaspUtils::Potcar.parse["ENMAX"] * 1.3
#items["ENCUT"] = VaspUtils::Potcar.parse["ENMAX"] * 1.3
items["ENCUT"] = encut

VaspUtils::Incar.dump(items, STDOUT)
#    setting['potcar_dir'],
#    setting['element_potcar']
#)
#vpc.dump(elements, STDOUT)

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.12	bin/genincar