Contents

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

# Show state of vasp geometry optimization calculations.

#require "vasputils/calcseries.rb"
require "rubygems"
gem "vasputils"

require "vasputils/vaspgeomopt.rb"
require "vasputils/vaspdir.rb"
require "pp"
#require "optparse"

LONGEST_STATE = :terminated.size
KLASSES = [VaspDir, VaspGeomOpt]

dirs = ARGV
dirs = Dir.glob("*").sort if ARGV.empty?

def guess(dir)
  KLASSES.each do |klass|
    begin
      vd = klass.new(dir)
      return klass
    rescue klass::InitializeError
    end
  end
  raise "Cannot identify class for directory #{dir}."
end

dirs.each do |dir|
  next unless File.directory? dir

  begin
    klass = guess(dir)
    klass_name = klass.to_s
  rescue 
    klass_name = "UnknownDir"
  end

  printf "%-11s ", klass_name

  case klass_name
  when "VaspDir"
    calc = klass.new(dir)
    printf "%-10s ", calc.state
    #pp calc.outcar
    printf "%5s ", ""
    begin
      outcar = calc.outcar
      printf "%8.3f %3d (%3d) ",
        outcar[:totens][-1], outcar[:ionic_steps], outcar[:electronic_steps]
    rescue
      printf "%8s %3s (%3s) ", " "*8, " "*3, " "*3
    end

  when "VaspGeomOpt"
    calc = klass.new(dir)
    printf "%-10s ", calc.state

    ld = calc.latest_dir
    printf "%5s ", ld.dir.sub(/.*try/, "try")
    begin
      outcar = ld.outcar
      printf "%8.3f %3d (%3d) ",
        outcar[:totens][-1], outcar[:ionic_steps], outcar[:electronic_steps]
    rescue
      printf "%8s %3s (%3s) ", " "*8, " "*3, " "*3
    end

  when "UnknownDir"
    printf "-" * 35
    printf " "

  end
  puts dir

end

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.9	bin/checkvasp