Contents

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

require "rubygems"
require "vasputils"
require "optparse"

dir = ARGV[0] || "."

begin
    calc_dir = VaspUtils::VaspGeometryOptimizer.new(dir)
    calc_dir.start
rescue VaspUtils::VaspGeometryOptimizer::NoVaspDirError
    puts "Not suitable for VaspGeometryOptimizer: #{dir}"
    exit
rescue Comana::ComputationManager::AlreadyStartedError
    puts "Already started. Exit."
    exit
end

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.12	bin/runvaspgeomopt