Class: VaspdirCommand

Inherits:
Thor
  • Object
show all
Defined in:
bin/vaspdir

Overview

Command template

Instance Method Summary collapse

Instance Method Details

#clean(*args) ⇒ Object 



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# File 'bin/vaspdir', line 192

def clean(* args)
  targets = args
  targets = [ENV['PWD']] if targets.empty?
  targets.each do |target_dir|
    puts "Directory: #{target_dir}"

    begin
      vd = VaspUtils::VaspDir.new(target_dir)
    rescue VaspUtils::VaspDir::InitializeError
      puts "  Do nothing due to not VaspDir."
      next
    end
    vd.reset_clean
  end
end

#execute(*args) ⇒ Object 



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# File 'bin/vaspdir', line 170

def execute(* args)
  VaspUtils::VaspDir.execute(args)
end

#init(*args) ⇒ Object 



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# File 'bin/vaspdir', line 209

def init(* args)
  targets = args
  targets = [ENV['PWD']] if targets.empty?
  targets.each do |target_dir|
    puts "Directory: #{target_dir}"

    begin
      vd = VaspUtils::VaspDir.new(target_dir)
    rescue VaspUtils::VaspDir::InitializeError
      puts "  Do nothing due to not VaspDir."
      next
    end
    vd.reset_initialize
  end
end

#nelect ⇒ Object 



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# File 'bin/vaspdir', line 226

def nelect
  poscar = VaspUtils::Poscar.load_file('POSCAR')
  potcar = VaspUtils::Potcar.load_file('POTCAR')
  #pp poscar.elements
  #pp potcar.elements
  sum = 0
  poscar.nums_elements.size.times do |i|
    sum += poscar.nums_elements[i] * (potcar.zvals[i].to_i)
  end
  puts sum

end

#qsub(*args) ⇒ Object 



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# File 'bin/vaspdir', line 183

def qsub(* args)
  new_options = Marshal.load(Marshal.dump(options))
  new_options[:command] = "#{__FILE__} execute"
  #pp args, new_options
  #exit
  VaspUtils::VaspDir.qsub(args, new_options)
end

#show(*args) ⇒ Object 



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# File 'bin/vaspdir', line 75

def show(* args)
  tgt_properties = []
  show_dir_states = []

  show_dir_states << :finished   if options[:finished]
  show_dir_states << :yet        if options[:yet]
  show_dir_states << :terminated if options[:terminated]
  show_dir_states << :started    if options[:started]
  tgt_properties << :state       if options[:state]
  tgt_properties << :toten       if options[:toten]
  tgt_properties << :ionic_steps if options[:ionic_steps]
  tgt_properties << :last_update if options[:last_update]
  tgt_properties << :encut       if options[:encut]
  tgt_properties << :kpoints     if options[:kpoints]

  dirs = args
  dirs = ["."] if args.empty?

  if options[:all_items]
    tgt_properties = INSPECT_ALL_ITEMS
  elsif options[:dirs_with_matches]
    tgt_properties = [:dir]
  elsif tgt_properties == nil || tgt_properties.empty?
    tgt_properties = INSPECT_DEFAULT_ITEMS
  else
    tgt_properties = tgt_properties.push :dir
  end

  unless options[:dirs_with_matches]
    # show title of items.
    results = {
      :klass_name => "TYPE",
      :kpoints    => "KPOINTS",
      :encut      => "ENCUT",
      :state      => "STATE",
      :toten      => "TOTEN",
      :i_step     => "I_S", #I_S is ionic steps
      :e_step     => "E_S", #E_S is electronic steps
      :time       => "LAST_UPDATE_AGO",
      :dir        => "DIR"
    }
    show_items(results, tgt_properties)
  end

  dirs.each do |dir|
    next unless File.directory? dir
    begin
      klass_name = "VaspDir"
      calc = VaspUtils::VaspDir.new(dir)
      state = calc.state
      begin
        outcar = calc.outcar
        toten  = sprintf("%9.6f", outcar[:totens][-1].to_f)
        i_step = outcar[:ionic_steps]
        e_step = outcar[:electronic_steps]
        time = form_time(Time.now - calc.latest_modified_time)
        kp = calc.kpoints

        if kp.scheme == :automatic
          k_str = kp.mesh.join("x")
        else
          k_str = kp.points.size.to_s
        end

        encut = calc.incar["ENCUT"]
      rescue
        toten = i_step = e_step = time = k_str = encut = ""
      end

    rescue VaspUtils::VaspDir::InitializeError
      klass_name = "-------"
    end
    results = {
      :klass_name => klass_name,
      :kpoints    => k_str,
      :encut      => encut,
      :state      => state,
      :toten      => toten,
      :i_step     => i_step,
      :e_step     => e_step,
      :time       => time,
      :dir        => dir,
    }

    if show_dir_states.empty?
      show_items(results, tgt_properties)
    else
      if show_dir_states.include? results[:state]
        show_items(results, tgt_properties)
      end
    end
  end
end