vasputils 0.0.0

data/test/repeatVasp/test.sh

@@ -0,0 +1,3 @@
+#! /bin/sh
+cp -r Iter2-Nsw2.00 Iter2-Nsw2
+/home/ippei/src/ManageVasp/bin/repeatVasp.rb -s Iter2-Nsw2

data/test/test_calcinspector.rb

@@ -0,0 +1,53 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "test/unit"
+require "vasputils/calcinspector.rb"
+
+class YetCalc
+	def started?        ; return false; end
+	def normal_ended?   ; return false; end
+	def to_be_continued?; return false; end
+	def finished?       ; return false; end
+end
+
+class StartedCalc
+	def started?        ; return true ; end
+	def normal_ended?   ; return false; end
+	def to_be_continued?; return false; end
+	def finished?       ; return false; end
+end
+
+class NextCalc
+	def started?        ; return true ; end
+	def normal_ended?   ; return true ; end
+	def to_be_continued?; return true ; end
+	def finished?       ; return false; end
+end
+
+class FinishedCalc
+	def started?        ; return true ; end
+	def normal_ended?   ; return true ; end
+	def to_be_continued?; return false; end
+	def finished?       ; return true ; end
+end
+
+class TC_ListCalculation < Test::Unit::TestCase
+	def setup
+		@dc00 = YetCalc.new
+		@dc01 = StartedCalc.new
+		@dc02 = NextCalc.new
+		@dc03 = FinishedCalc.new
+	end
+
+	def test_self_inspect
+		assert_equal("YET",      CalcInspector.inspect(@dc00))
+		assert_equal("STARTED",  CalcInspector.inspect(@dc01))
+		assert_equal("NEXT",     CalcInspector.inspect(@dc02))
+		assert_equal("FINISHED", CalcInspector.inspect(@dc03))
+	end
+
+
+
+end
+

data/test/test_calcrepeater.rb

@@ -0,0 +1,69 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "test/unit"
+require "stringio"
+require "vasputils/calcrepeater.rb"
+
+#	assert_equal( cor, data)
+#	assert_in_delta( cor, data, $tolerance )
+#	assert_raise( RuntimeError ){}
+
+class DummyCalc
+	attr_reader :num
+
+	def initialize
+		@num = 0
+		@internal_steps = 0
+		@lock = false
+	end
+
+	def calculatable?
+		return (! @lock)
+	end
+
+	def calculate
+		@lock = true
+		# calculate
+		10.times { @internal_steps += 1 }
+	end
+
+	def normal_ended?
+		return @internal_steps == 10
+	end
+
+	def to_be_continued?
+		return @num < 3
+	end
+
+	def next
+		@num += 1
+		@lock = false
+		@internal_steps = 0
+	end
+
+	def teardown
+		# do nothing
+	end
+
+	def name
+		"calc00"
+	end
+end
+
+class TC_CalcRepeater < Test::Unit::TestCase
+	def setup
+		@cr00 = CalcRepeater.new
+		@dc00 = DummyCalc.new
+	end
+
+	def test_repeat
+		io = StringIO.new
+		assert_equal(0, @dc00.num)
+		@cr00.repeat(@dc00, io)
+		assert_equal(3, @dc00.num)
+	end
+
+
+end
+

data/test/test_calcseries.rb

@@ -0,0 +1,77 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "test/unit"
+require "vasputils/calcseries.rb"
+
+class CalcSeries
+	public :belonged_calculations
+end
+
+class TC_CalcSeries < Test::Unit::TestCase
+	def setup
+		@cs00 = CalcSeries.new("test/calcseries/dup_finished"   )
+		@cs01 = CalcSeries.new("test/calcseries/normal_finished")
+		@cs02 = CalcSeries.new("test/calcseries/not_finished"   )
+	end
+
+	def test_self_guess
+		assert_equal(VaspDir, CalcSeries.guess("test/calcseries/dup_finished"    ))
+		assert_equal(VaspDir, CalcSeries.guess("test/calcseries/normal_finished"))
+		assert_equal(VaspDir, CalcSeries.guess("test/calcseries/not_finished"    ))
+	end
+
+	def test_finished_calc
+		assert_raise(CalcSeries::FinishedCalcError){@cs00.finished_calc}
+		assert_equal("test/calcseries/normal_finished/try01", @cs01.finished_calc.name)
+		assert_raise(CalcSeries::FinishedCalcError){@cs02.finished_calc}
+	end
+
+#	def test_internal_steps
+#		assert_equal(26, @cs00.internal_steps)
+#		assert_equal(36, @cs01.internal_steps)
+#		assert_equal(23, @cs02.internal_steps)
+#	end
+#
+#	def test_external_steps
+#		assert_equal(2, @cs00.external_steps)
+#		assert_equal(4, @cs01.external_steps)
+#		assert_equal(3, @cs02.external_steps)
+#	end
+#
+#	def test_elapsed_time
+#		assert_in_delta(328.268, @cs00.elapsed_time)
+#		assert_in_delta(328.268, @cs01.elapsed_time)
+#		assert_in_delta(164.134, @cs02.elapsed_time)
+#	end
+#
+#	def test_belonged_calculations
+#		t = @cs00.belonged_calculations
+#		assert_equal(2, t.size)
+#		assert_equal(VaspDir, t[0].class)
+#		assert_equal(VaspDir, t[1].class)
+#		#pp t
+#		assert_equal("test/calcseries/dup_finished/try00", t[0].name)
+#		assert_equal("test/calcseries/dup_finished/try01", t[1].name)
+#
+#		t = @cs01.belonged_calculations
+#		assert_equal(2, t.size)
+#		assert_equal(VaspDir, t[0].class)
+#		assert_equal(VaspDir, t[1].class)
+#		assert_equal("test/calcseries/normal_finished/try00", t[0].name)
+#		assert_equal("test/calcseries/normal_finished/try01", t[1].name)
+#
+#		t = @cs02.belonged_calculations
+#		assert_equal(1, t.size)
+#		assert_equal(VaspDir, t[0].class)
+#		assert_equal("test/calcseries/not_finished/try00", t[0].name)
+#	end
+#
+#	def test_normal_ended?
+#		assert_equal(false, @cs00.normal_ended?)
+#		assert_equal(true , @cs01.normal_ended?)
+#		assert_equal(false, @cs02.normal_ended?)
+#	end
+
+end
+

data/test/test_incar.rb

@@ -0,0 +1,126 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "test/unit"
+require "vasputils/incar.rb"
+require "stringio"
+
+#	assert_equal( cor, data)
+#	assert_in_delta( cor, data, $tolerance )
+#	assert_raise( RuntimeError ){}
+
+class TC_Incar < Test::Unit::TestCase
+	#def setup
+	#	@k = Incar.new
+	#end
+	
+	SAMPLE_PAIRS = {
+		"SYSTEM"  => "Untitled",
+		"PREC"    => "High",
+		"IBRION"  => "2",
+		"NSW"     => "100",
+		"ISIF"    => "2",
+		"ENCUT"   => "400",
+		"NELM"    => "60",
+		"NELMIN"  => "2",
+		"EDIFF"   => "1.0e-05",
+		"EDIFFG"  => "-0.02",
+		"VOSKOWN" => "1",
+		"NBLOCK"  => "1",
+		"ISPIN"   => "1",
+		"INIWAV"  => "1",
+		"ISTART"  => "1",
+		"ICHARG"  => "1",
+		"LWAVE"   => ".TRUE.",
+		"LCHARG"  => ".TRUE.",
+		"ISMEAR"  => "0",
+		"SIGMA"   => "0.1",
+		"IALGO"   => "38",
+		"LREAL"   => "Auto",
+		"NGX"     => "36",
+		"NGY"     => "36",
+		"NGZ"     => "42",
+	}
+
+	def test_self_parse
+		io = StringIO.new
+		io.puts "# SCF input for VASP"
+		io.puts "# Note that VASP uses the FIRST occurence of a keyword"
+		io.puts "# if single point calc, IBRION = -1, NSW = 0, and comment out ISIF"
+		io.puts ""
+		io.puts "SYSTEM = Untitled (VASP)"
+		io.puts "    PREC = High"
+		io.puts "  IBRION = 2        #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient"
+		io.puts "     NSW = 100      #maximum number of ionic steps"
+		io.puts "    ISIF = 2"
+		io.puts "   ENCUT = 400"
+		io.puts "    NELM = 60       #maximum number of electronic steps"
+		io.puts "  NELMIN = 2        #minimum number of electronic steps"
+		io.puts "   EDIFF = 1.0e-05"
+		io.puts "  EDIFFG = -0.02"
+		io.puts " VOSKOWN = 1"
+		io.puts "  NBLOCK = 1"
+		io.puts "   ISPIN = 1        #1:non spin polarized, 2:spin polarized"
+		io.puts "  INIWAV = 1"
+		io.puts "  ISTART = 1"
+		io.puts "  ICHARG = 1"
+		io.puts "   LWAVE = .TRUE."
+		io.puts "  LCHARG = .TRUE."
+		io.puts "  ISMEAR = 0"
+		io.puts "   SIGMA = 0.1"
+		io.puts "   IALGO = 38       #38:KosugiAlgorithm, 48:RMM-DIIS"
+		io.puts "   LREAL = Auto     #fast & not accurate"
+		io.puts "     NGX = 36"
+		io.puts "     NGY = 36"
+		io.puts "     NGZ = 42"
+		io.rewind
+		pairs = Incar.parse(io)
+		assert_equal(SAMPLE_PAIRS, pairs)
+	end
+
+	def test_self_load_file
+		pairs = Incar.load_file "test/incar/INCAR.00"
+		assert_equal(SAMPLE_PAIRS, pairs)
+
+		corrects = {
+			"SYSTEM"  => "Untitled",
+			"PREC"    => "High",
+			"IBRION"  => "2",
+			"NSW"     => "0",
+			"ISIF"    => "2",
+			"ENCUT"   => "400",
+			"NELM"    => "60",
+			"NELMIN"  => "2",
+			"EDIFF"   => "1.0e-05",
+			"EDIFFG"  => "-0.02",
+			"VOSKOWN" => "1",
+			"NBLOCK"  => "1",
+			"ISPIN"   => "1",
+			"INIWAV"  => "1",
+			"ISTART"  => "1",
+			"ICHARG"  => "1",
+			"LWAVE"   => ".TRUE.",
+			"LCHARG"  => ".TRUE.",
+			"ISMEAR"  => "0",
+			"SIGMA"   => "0.1",
+			"IALGO"   => "38",
+			"LREAL"   => "Auto",
+			"NGX"     => "36",
+			"NGY"     => "36",
+			"NGZ"     => "42",
+		}
+		pairs = Incar.load_file "test/incar/INCAR.01"
+		assert_equal(corrects, pairs)
+
+		# not exist
+		assert_raise(Errno::ENOENT){Incar.load_file("")}
+	end
+
+	#def test_dump
+	#	
+	#	
+	#	TODO
+	#end
+
+end
+

data/test/test_kpoints.rb

@@ -0,0 +1,110 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "test/unit"
+require "stringio"
+require "vasputils/kpoints.rb"
+
+class TC_Kpoints < Test::Unit::TestCase
+
+	$tolerance = 1E-10
+
+	def test_self_parse
+		io = StringIO.new
+		io.puts "Automatic mesh"
+		io.puts "0"
+		io.puts "Monkhorst Pack"
+		io.puts "  1  2  3"
+		io.puts "  0.4  0.5  0.6"
+		io.rewind
+		k00 = Kpoints.parse(io)
+		assert_equal("Automatic mesh", k00[:comment])
+		assert_equal(:monkhorst, k00[:type])
+		assert_equal([1, 2, 3], k00[:mesh])
+		#pp k00
+		assert_in_delta(0.4, k00[:shift][0], $tolerance)
+		assert_in_delta(0.5, k00[:shift][1], $tolerance)
+		assert_in_delta(0.6, k00[:shift][2], $tolerance)
+
+		io = StringIO.new
+		io.puts "Automatic mesh"
+		io.puts "0"
+		io.puts "Gamma-Center"
+		io.puts "  1  2  3"
+		io.puts "  0.4  0.5  0.6"
+		io.rewind
+		k01 = Kpoints.parse(io)
+		assert_equal("Automatic mesh", k01[:comment])
+		assert_equal(:gamma_center, k01[:type])
+		assert_equal([1, 2, 3], k01[:mesh])
+		assert_in_delta(0.4, k01[:shift][0])
+		assert_in_delta(0.5, k01[:shift][1])
+		assert_in_delta(0.6, k01[:shift][2])
+	end
+
+	def test_self_load_file
+		k00 = Kpoints.load_file("test/kpoints/m123-456")
+		assert_equal("Automatic mesh", k00[:comment])
+		assert_equal(:monkhorst, k00[:type])
+		assert_equal([1, 2, 3], k00[:mesh])
+		assert_in_delta(0.4, k00[:shift][0])
+		assert_in_delta(0.5, k00[:shift][1])
+		assert_in_delta(0.6, k00[:shift][2])
+
+		k01 = Kpoints.load_file("test/kpoints/g123-456")
+		assert_equal("Automatic mesh", k01[:comment])
+		assert_equal(:gamma_center, k01[:type])
+		assert_equal([1, 2, 3], k01[:mesh])
+		assert_in_delta(0.4, k01[:shift][0])
+		assert_in_delta(0.5, k01[:shift][1])
+		assert_in_delta(0.6, k01[:shift][2])
+	end
+
+	def test_dump
+		hash = {
+			:comment => "Automatic mesh",
+			:type => :monkhorst,
+			:mesh => [1, 2, 3],
+			:shift => [0.4, 0.5, 0.6],
+		}
+		io = StringIO.new
+		Kpoints.dump(hash, io)
+		io.rewind
+		results = io.readlines
+		corrects = [
+			"Automatic mesh\n",
+			"0\n",
+			"Monkhorst\n",
+			"1 2 3\n",
+			"0.4 0.5 0.6\n",
+		]
+		corrects.each_with_index do |line, index|
+			assert_equal(line, results[index], "line #{index + 1}")
+		end
+		assert_equal(corrects.size, results.size)
+
+		hash = {
+			:comment => "Automatic mesh",
+			:type => :gamma_center,
+			:mesh => [1, 2, 3],
+			:shift => [0.4, 0.5, 0.6],
+		}
+		io = StringIO.new
+		Kpoints.dump(hash, io)
+		io.rewind
+		results = io.readlines
+		corrects = [
+			"Automatic mesh\n",
+			"0\n",
+			"Gamma_center\n",
+			"1 2 3\n",
+			"0.4 0.5 0.6\n",
+		]
+		corrects.each_with_index do |line, index|
+			assert_equal(line, results[index], "line #{index + 1}")
+		end
+		assert_equal(corrects.size, results.size)
+	end
+
+end
+

data/test/test_outcar.rb

@@ -0,0 +1,162 @@
+#! /usr/bin/ruby
+
+require 'test/unit'
+require 'vasputils/outcar.rb'
+
+class TC_Outcar < Test::Unit::TestCase
+	$tolerance = 10**(-10)
+
+	def setup
+		@o01    = Outcar.load_file( "test/outcar/01-13-FIN.OUTCAR" )
+		@o01int = Outcar.load_file( "test/outcar/01-03-INT.OUTCAR" )
+		@o02    = Outcar.load_file( "test/outcar/02-05-FIN.OUTCAR" )
+		@o03    = Outcar.load_file( "test/outcar/03-05-FIN.OUTCAR" )
+		@o04    = Outcar.load_file( "test/outcar/10-01-FIN.OUTCAR" )
+	end
+
+	def test_self_load_file
+		assert_raise(Errno::ENOENT){Outcar.load_file( "" )}
+	end
+
+	#def test_nsw
+	#	assert_equal(100, @o01.nsw )
+	#	assert_equal(100, @o01int.nsw )
+	#	assert_equal(  2, @o02.nsw )
+	#	assert_equal(100, @o03.nsw )
+	#end
+
+	def test_normal_ended?
+		assert_equal(true , @o01   [:normal_ended])
+		assert_equal(false, @o01int[:normal_ended])
+		assert_equal(true , @o02   [:normal_ended])
+		assert_equal(true , @o03   [:normal_ended])
+		assert_equal(true , @o04   [:normal_ended])
+	end
+
+	def test_ionic_steps
+		assert_equal( 1, @o01   [:ionic_steps])
+		assert_equal( 1, @o01int[:ionic_steps])
+		assert_equal( 2, @o02   [:ionic_steps])
+		assert_equal( 3, @o03   [:ionic_steps])
+		assert_equal(10, @o04   [:ionic_steps])
+	end
+
+	def test_electronic_steps
+		assert_equal(13, @o01   [:electronic_steps])
+		assert_equal( 3, @o01int[:electronic_steps])
+		assert_equal(18, @o02   [:electronic_steps])
+		assert_equal(23, @o03   [:electronic_steps])
+		assert_equal(30, @o04   [:electronic_steps])
+	end
+
+	def test_totens
+		assert_in_delta(  64.17161363, @o01int[:totens][ 0], $tolerance )
+		assert_in_delta( -11.78292768, @o01int[:totens][ 1], $tolerance )
+		assert_in_delta( -19.56675908, @o01int[:totens][ 2], $tolerance )
+
+		assert_in_delta(  64.17161363, @o01   [:totens][ 0], $tolerance)
+		assert_in_delta( -11.78292768, @o01   [:totens][ 1], $tolerance)
+		assert_in_delta( -19.56675908, @o01   [:totens][ 2], $tolerance)
+		assert_in_delta( -19.74290414, @o01   [:totens][ 3], $tolerance)
+		assert_in_delta( -19.74509430, @o01   [:totens][ 4], $tolerance)
+		assert_in_delta( -15.85257458, @o01   [:totens][ 5], $tolerance)
+		assert_in_delta( -15.67846403, @o01   [:totens][ 6], $tolerance)
+		assert_in_delta( -15.65919488, @o01   [:totens][ 7], $tolerance)
+		assert_in_delta( -15.64209986, @o01   [:totens][ 8], $tolerance)
+		assert_in_delta( -15.64268703, @o01   [:totens][ 9], $tolerance)
+		assert_in_delta( -15.64251873, @o01   [:totens][10], $tolerance)
+		assert_in_delta( -15.64251991, @o01   [:totens][11], $tolerance)
+		assert_in_delta( -15.64251763, @o01   [:totens][12], $tolerance)
+		assert_in_delta( -15.642518  , @o01   [:totens][13], $tolerance)
+
+		assert_in_delta(  64.17161363, @o02   [:totens][ 0], $tolerance )
+		assert_in_delta( -11.78292768, @o02   [:totens][ 1], $tolerance )
+		assert_in_delta( -19.56675908, @o02   [:totens][ 2], $tolerance )
+		assert_in_delta( -19.74290414, @o02   [:totens][ 3], $tolerance )
+		assert_in_delta( -19.74509430, @o02   [:totens][ 4], $tolerance )
+		assert_in_delta( -15.85257458, @o02   [:totens][ 5], $tolerance )
+		assert_in_delta( -15.67846403, @o02   [:totens][ 6], $tolerance )
+		assert_in_delta( -15.65919488, @o02   [:totens][ 7], $tolerance )
+		assert_in_delta( -15.64209986, @o02   [:totens][ 8], $tolerance )
+		assert_in_delta( -15.64268703, @o02   [:totens][ 9], $tolerance )
+		assert_in_delta( -15.64251873, @o02   [:totens][10], $tolerance )
+		assert_in_delta( -15.64251991, @o02   [:totens][11], $tolerance )
+		assert_in_delta( -15.64251763, @o02   [:totens][12], $tolerance )
+		assert_in_delta( -15.642518  , @o02   [:totens][13], $tolerance )
+		assert_in_delta( -15.65990112, @o02   [:totens][14], $tolerance )
+		assert_in_delta( -15.64955447, @o02   [:totens][15], $tolerance )
+		assert_in_delta( -15.64799040, @o02   [:totens][16], $tolerance )
+		assert_in_delta( -15.64765795, @o02   [:totens][17], $tolerance )
+		assert_in_delta( -15.64765312, @o02   [:totens][18], $tolerance )
+		assert_in_delta( -15.647653  , @o02   [:totens][19], $tolerance )
+
+		assert_in_delta(  64.17161363, @o03   [:totens][ 0], $tolerance )
+		assert_in_delta( -11.78292768, @o03   [:totens][ 1], $tolerance )
+		assert_in_delta( -19.56675908, @o03   [:totens][ 2], $tolerance )
+		assert_in_delta( -19.74290414, @o03   [:totens][ 3], $tolerance )
+		assert_in_delta( -19.74509430, @o03   [:totens][ 4], $tolerance )
+		assert_in_delta( -15.85257458, @o03   [:totens][ 5], $tolerance )
+		assert_in_delta( -15.67846403, @o03   [:totens][ 6], $tolerance )
+		assert_in_delta( -15.65919488, @o03   [:totens][ 7], $tolerance )
+		assert_in_delta( -15.64209986, @o03   [:totens][ 8], $tolerance )
+		assert_in_delta( -15.64268703, @o03   [:totens][ 9], $tolerance )
+		assert_in_delta( -15.64251873, @o03   [:totens][10], $tolerance )
+		assert_in_delta( -15.64251991, @o03   [:totens][11], $tolerance )
+		assert_in_delta( -15.64251763, @o03   [:totens][12], $tolerance )
+		assert_in_delta( -15.642518  , @o03   [:totens][13], $tolerance )
+		assert_in_delta( -15.65990112, @o03   [:totens][14], $tolerance )
+		assert_in_delta( -15.64955447, @o03   [:totens][15], $tolerance )
+		assert_in_delta( -15.64799040, @o03   [:totens][16], $tolerance )
+		assert_in_delta( -15.64765795, @o03   [:totens][17], $tolerance )
+		assert_in_delta( -15.64765312, @o03   [:totens][18], $tolerance )
+		assert_in_delta( -15.647653  , @o03   [:totens][19], $tolerance )
+		assert_in_delta( -15.65100443, @o03   [:totens][20], $tolerance )
+		assert_in_delta( -15.64889598, @o03   [:totens][21], $tolerance )
+		assert_in_delta( -15.64857840, @o03   [:totens][22], $tolerance )
+		assert_in_delta( -15.64849678, @o03   [:totens][23], $tolerance )
+		assert_in_delta( -15.64849543, @o03   [:totens][24], $tolerance )
+		assert_in_delta( -15.648495  , @o03   [:totens][25], $tolerance )
+
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:549:  free energy    TOTEN  =    -51450.70587600
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:585:  free energy    TOTEN  =    -52760.43385845
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:621:  free energy    TOTEN  =    -52974.33537688
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:657:  free energy    TOTEN  =    -53114.51699744
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:693:  free energy    TOTEN  =    -53178.90296722
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:729:  free energy    TOTEN  =    -53226.44533651
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:772:  free energy    TOTEN  =    -53233.03344036
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:821:  free energy    TOTEN  =    -53232.27944261
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:870:  free energy    TOTEN  =    -53232.72830304
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:919:  free energy    TOTEN  =    -53232.71484487
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:968:  free energy    TOTEN  =    -53232.70895409
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:1017:  free energy    TOTEN  =    -53232.70751179
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:1055:  free energy    TOTEN  =    -53232.70759898
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:1463:  free  energy   TOTEN  =    -53232.707599
+	end
+
+	def test_volume
+		assert_in_delta( 44.88, @o01   [:volumes][0], $tolerance )
+		assert_in_delta( 44.88, @o01   [:volumes][1], $tolerance )
+		assert_in_delta( 44.88, @o01int[:volumes][0], $tolerance )
+		assert_in_delta( 44.88, @o02   [:volumes][0], $tolerance )
+		assert_in_delta( 44.88, @o02   [:volumes][1], $tolerance )
+		assert_in_delta( 44.16, @o02   [:volumes][2], $tolerance )
+		assert_in_delta( 44.88, @o03   [:volumes][0], $tolerance )
+		assert_in_delta( 44.88, @o03   [:volumes][1], $tolerance )
+		assert_in_delta( 44.16, @o03   [:volumes][2], $tolerance )
+		assert_in_delta( 43.84, @o03   [:volumes][3], $tolerance )
+
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:343:  volume of cell :     1258.66
+		#assert_in_delta( Iter1-Nsw0/OUTCAR:1488:  volume of cell :     1258.66
+
+	end
+
+	def test_elapsed_time
+		assert_equal(nil, @o01int[:elapsed_time])
+		assert_in_delta(164.134, @o04[:elapsed_time], $tolerance )
+	end
+
+	def test_irreducible_kpoints
+		assert_equal(15, @o01[:irreducible_kpoints])
+	end
+
+end