Class: VaspGeomOptCommand

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

Overview

Command template

Instance Method Summary collapse

Instance Method Details

#execute(*args) ⇒ Object 



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# File 'bin/vaspgeomopt', line 88

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

#init(*args) ⇒ Object 



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# File 'bin/vaspgeomopt', line 134

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

    # Check tgt_dir is VaspDir?
    begin
      tgt = VaspUtils::VaspGeometryOptimizer.new(tgt_dir)
    rescue VaspUtils::VaspGeometryOptimizer::NoVaspDirError
      puts "  Not VaspGeometryOptimizer: #{tgt_dir}"
      next
    end

    puts "  Back to init: #{tgt_dir}"
    tgt.reset_initialize
  end
end

#latest(*args) ⇒ Object 



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# File 'bin/vaspgeomopt', line 71

def latest(* args)
  targets = args
  targets = ["."] if args.empty?

  targets.each do |target|
    klass_name = "VaspGeomOpt"
    begin
      calc = VaspUtils::VaspGeometryOptimizer.new(target)
    rescue
      next
    end

    puts calc.latest_dir.dir
  end
end

#next(*args) ⇒ Object 



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# File 'bin/vaspgeomopt', line 109

def next(* args)
  targets = args
  targets = [ENV['PWD']] if targets.empty?

  targets.each do |tgt_dir|
    puts "Directory: #{tgt_dir}"

    # Check tgt_dir is VaspDir?
    begin
      tgt = VaspUtils::VaspGeometryOptimizer.new(tgt_dir)
    rescue VaspUtils::VaspGeometryOptimizer::NoVaspDirError
      puts "  Not VaspGeometryOptimizer: #{tgt_dir}"
      next
    end

    puts "  Generate next: #{tgt_dir}"
    begin
      tgt.reset_next
    rescue VaspUtils::VaspGeometryOptimizer::NoContcarError
      puts "  CONTCAR not exist in latest_dir: #{tgt_dir}"
    end
  end
end

#qsub(*args) ⇒ Object 



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# File 'bin/vaspgeomopt', line 101

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

#show(*args) ⇒ Object 



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# File 'bin/vaspgeomopt', line 17

def show(* args)
  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]

  if show_dir_states.empty?
    show_dir_states = [:finished, :yet, :terminated, :started]
  end

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

  format_str = "%-11s %-10s %14s %9s %15s %s\n"
  unless options[:files_with_matches]
    printf(format_str,
      "TYPE", "STATE", "TOTEN", "LATEST", "MODIFIED_TIME", "DIR")
    puts "="*80
  end
  dirs.each do |dir|
    next unless File.directory? dir

    begin
      calc = VaspUtils::VaspGeometryOptimizer.new(dir)
      klass_name = "VaspGeomOpt"
      state = calc.state
      ld = calc.latest_dir

      next unless show_dir_states.include?(state)

      begin
        outcar = ld.outcar
        toten    = sprintf("%14.6f", outcar[:totens][-1].to_f)
        ld_str = ld.dir.sub("#{dir}/", "")
        time = calc.latest_modified_time.strftime("%Y%m%d-%H%M%S")
      rescue
        toten = time = ld_str = ""
      end

    rescue VaspUtils::VaspGeometryOptimizer::InitializeError
      klass_name = "-------"
      state = toten = ld_str = "---"
    end

    if options[:files_with_matches]
      puts dir
    else
      printf(format_str, klass_name, state, toten, ld_str, time, dir)
    end
  end
end