Class: VaspUtils::VaspGeometryOptimizer

Inherits:
ComputationManager
  • Object
show all
Defined in:
lib/vasputils/vaspgeometryoptimizer.rb

Defined Under Namespace

Classes: LatestDirStartedError, NoIntegerEndedNameError, NoVaspDirError

Class Method Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(dir) ⇒ VaspGeometryOptimizer

Returns a new instance of VaspGeometryOptimizer.



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# File 'lib/vasputils/vaspgeometryoptimizer.rb', line 22

def initialize(dir)
  super(dir)
  @lockdir    = "lock_vaspgeomopt"
  latest_dir # to check.
end

Class Method Details

.next_name(name) ⇒ Object

Return incremented name. If the name of VaspDir ends with string of integer, return incremental value with the basename. If not ended with integer, this method assume “00”



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# File 'lib/vasputils/vaspgeometryoptimizer.rb', line 32

def self.next_name(name)
  basename = name.sub(/(\d*)$/, "")
  new_num = $1.to_i + 1
  return basename + sprintf("%02d", new_num)
end

Instance Method Details

#calculate ⇒ Object

注目した VaspDir が yet なら実行し、続ける。 yet 以外なら例外。 VaspDir になっているか。



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# File 'lib/vasputils/vaspgeometryoptimizer.rb', line 41

def calculate
  #pp latest_dir.dir
  $stdout.puts "Calculate #{latest_dir.dir}"
  $stdout.flush

  #pp latest_dir

  latest_dir.start
  #dir = latest_dir
  #while (! finished?)
  #  raise LatestDirStartedError if dir.state == :started
  #  dir.start
  #  if dir.finished?
  #    break
  #  else
  #    #dir = prepare_next
  #    puts "Geometry optimization fihished. Exit."
  #  end
  #end
  #puts "Geometry optimization fihished. Exit."
  #sleep 1 # for interrupt
end

#finished? ⇒ Boolean

latest_dir から返って来る最新の VaspDir が finished? で真を返し、 かつ Iteration が 1 であるか。 Note: even when the geometry optimization does not include lattice shape,

calculate will continued till to converge to Iter 1 calculation.

Returns:

  • (Boolean) 


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# File 'lib/vasputils/vaspgeometryoptimizer.rb', line 68

def finished?
  return false unless latest_dir.finished?
  return false unless latest_dir.outcar[:ionic_steps] == 1
  return true
end

#latest_dir ⇒ Object

Find latest VaspDir. Return a last VaspDir which has the name by name sort and which can be made as a VaspDir instance. Note: in a series of geometry optimization,

the directory names should have a rule of naming
which can define a method <=>.
Usually, it is simple sort of String.

Raises:



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# File 'lib/vasputils/vaspgeometryoptimizer.rb', line 81

def latest_dir
  Dir.glob("#{@dir}/*").sort.reverse.find do |dir|
    begin
      vd = VaspUtils::VaspDir.new(dir)
      return vd
    rescue VaspUtils::VaspDir::InitializeError
      next
    end
  end
  raise NoVaspDirError, @dir
end