bin/checkvasp in vasputils-0.0.11 vs bin/checkvasp in vasputils-0.0.12

@@ -1,80 +1,111 @@
 #! /usr/bin/env ruby
 # coding: utf-8
 
-# Show state of vasp geometry optimization calculations.
+puts "'checkvasp' is obsoleted. Use showvaspdir and showvaspgeomopt."
+exit
 
-#require "vasputils/calcseries.rb"
-require "rubygems"
-gem "vasputils"
-require "vasputils.rb"
-
-#require "vasputils/vaspgeomopt.rb"
-#require "vasputils/vaspdir.rb"
-require "pp"
+## Show state of vasp geometry optimization calculations.
+#
+##require "vasputils/calcseries.rb"
+#require "rubygems"
+#gem "vasputils"
+#require "vasputils.rb"
+#
+#require "pp"
 #require "optparse"
-
-LONGEST_STATE = :terminated.size
-KLASSES = [VaspUtils::VaspDir, VaspUtils::VaspGeometryOptimizer]
-
-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 "VaspUtils::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 "VaspUtils::VaspGeometryOptimizer"
-    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
+#
+### option analysis
+#OPTIONS = {}
+#op = OptionParser.new
+#OPTIONS[:show_state] = []
+#op.on("-f", "--finished"    , "Show finished. -a is ignored."){OPTIONS[:show_state] << :finished}
+#op.on("-y", "--yet"             , "Show yet."                                      ){OPTIONS[:show_state] << :yet}
+#op.on("-t", "--terminated", "Show terminated."                         ){OPTIONS[:show_state] << :terminated}
+#op.on("-s", "--started"     , "Show sarted."                                   ){OPTIONS[:show_state] << :started}
+#op.on("-l", "--files-with-matches", "Show filename only."  ){OPTIONS[:filename  ] = true}
+#op.parse!(ARGV)
+#
+### if all select are not set, all are set.
+#if OPTIONS[:show_state].size == 0
+#    OPTIONS[:all]   = true
+#end
+##pp OPTIONS; exit
+#
+#LONGEST_STATE = :terminated.size
+#KLASSES = [VaspUtils::VaspDir, VaspUtils::VaspGeometryOptimizer]
+#
+#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
+#
+#def show(klass_name, state, try, toten, i_step, e_step, dir)
+#    if (OPTIONS[:all]) || (OPTIONS[:show_state].include? state)
+#        unless OPTIONS[:filename]
+#            printf "%-11s ", klass_name
+#            printf "%-10s ", state
+#            printf "%5s ", try
+#            printf "%17s %3s (%3s) ", toten, i_step, e_step
+#        end
+#        print  dir
+#        puts
+#    end
+#end
+#
+#dirs.each do |dir|
+#    next unless File.directory? dir
+#
+#    begin
+#        klass = guess(dir)
+#        klass_name = klass.to_s
+#    rescue 
+#        klass_name = "UnknownDir"
+#    end
+#
+#    case klass_name
+#    when "VaspUtils::VaspDir"
+#        klass_name = "VaspDir"
+#        calc = klass.new(dir)
+#        state = calc.state
+#        try = ""
+#        begin
+#            outcar = calc.outcar
+#            toten  = sprintf("%17.6f", outcar[:totens][-1].to_f)
+#            i_step = outcar[:ionic_steps]
+#            e_step = outcar[:electronic_steps]
+#        rescue
+#            toten  = i_step = e_step = ""
+#        end
+#
+#    when "VaspUtils::VaspGeometryOptimizer"
+#        klass_name = "VaspGeomOpt"
+#        calc = klass.new(dir)
+#        state = calc.state
+#
+#        ld = calc.latest_dir
+#        try = sprintf "%5s", ld.dir.sub(/.*try/, "try")
+#        begin
+#            outcar = ld.outcar
+#            toten  = sprintf("%15.6f ", outcar[:totens][-1].to_f)
+#            i_step = outcar[:ionic_steps]
+#            e_step = outcar[:electronic_steps]
+#        rescue
+#            toten  = i_step = e_step = ""
+#        end
+#
+#    when "UnknownDir"
+#        klass_name = "UnknownDir"
+#        state = try = toten = i_step = e_step = ""
+#    end
+#    show(klass_name, state, try, toten, i_step, e_step, dir)
+#
+#end