Contents

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

puts "'runvasp' is obsoleted. Use 'runvaspdir' or 'runvaspgeomopt'."

#require "rubygems"
##require "comana"
##gem "comana"
##require "comana/computationmanager.rb"
#
##gem "vasputils"
#require "vasputils"
#
#require "optparse"
#
### option analysis
#opts = {}
#op = OptionParser.new
#op.on("-g"      , "--geom-opt",    "Geometry optimization"){opts[:geom] = true}
#op.parse!(ARGV)
#
#dir = ARGV[0] || "."
#
#if opts[:geom]
#    begin
#        calc_dir = VaspUtils::VaspGeometryOptimizer.new(dir)
#    rescue VaspUtils::VaspGeometryOptimizer::NoVaspDirError
#        puts "Not suitable for VaspGeometryOptimizer: #{dir}"
#        exit
#    end
#else
#    begin
#        calc_dir = VaspUtils::VaspDir.new(dir)
#    rescue VaspUtils::VaspDir::InitializeError
#        puts "Not VaspDir: #{dir}"
#        exit
#    end
#end
#
#begin
#    calc_dir.start
#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/runvasp