vasputils 0.0.0 → 0.0.1

data/test/test_vaspdir.rb

@@ -4,250 +4,250 @@
 $TEST = true
 
 class VaspDir
-	attr_reader :mode
+  attr_reader :mode
 end
 
 require "test/unit"
 require "vasputils/vaspdir.rb"
 
-#	assert_equal( cor, data)
-#	assert_in_delta( cor, data, $tolerance )
-#	assert_raise( RuntimeError ){}
+# assert_equal( cor, data)
+# assert_in_delta( cor, data, $tolerance )
+# assert_raise( RuntimeError ){}
 
 
 class TC_VaspDir < Test::Unit::TestCase
 
-	GENERATED_FILES_VD00 = 
-	[
-		"test/vaspdir/not-yet-ISIF2/CHG",
-		"test/vaspdir/not-yet-ISIF2/CHGCAR",
-		"test/vaspdir/not-yet-ISIF2/CONTCAR",
-		"test/vaspdir/not-yet-ISIF2/DOSCAR",
-		"test/vaspdir/not-yet-ISIF2/EIGENVAL",
-		"test/vaspdir/not-yet-ISIF2/IBZKPT",
-		"test/vaspdir/not-yet-ISIF2/OSZICAR",
-		"test/vaspdir/not-yet-ISIF2/OUTCAR",
-		"test/vaspdir/not-yet-ISIF2/PCDAT",
-		"test/vaspdir/not-yet-ISIF2/WAVECAR",
-		"test/vaspdir/not-yet-ISIF2/XDATCAR",
-		"test/vaspdir/not-yet-ISIF2/machines",
-		"test/vaspdir/not-yet-ISIF2/vasprun.xml",
-		"test/vaspdir/not-yet-ISIF2/lock",
-	]
-
-	def setup
-		@vd00 = VaspDir.new("test/vaspdir/not-yet-ISIF2")
-		@vd01 = VaspDir.new("test/vaspdir/not-yet-ISIF3")
-		@vd02 = VaspDir.new("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT")
-		@vd03 = VaspDir.new("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1")
-		@vd04 = VaspDir.new("test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2")
-		@vd05 = VaspDir.new("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3")
-		@vd06 = VaspDir.new("test/vaspdir/PI")
-		@vd07 = VaspDir.new("test/vaspdir/lock")
-		@vd08 = VaspDir.new("test/vaspdir/lock-PI")
-		@vd09 = VaspDir.new("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3")
-		@vd10 = VaspDir.new("test/vaspdir/next-try00")
-		@vd11 = VaspDir.new("test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1")
-		@vd12 = VaspDir.new("test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1")
-		@vd13 = VaspDir.new("test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1")
-		@vd14 = VaspDir.new("test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1")
-		@vd15 = VaspDir.new("test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1")
-
-		GENERATED_FILES_VD00.each do |file|
-			FileUtils.rm file if File.exist? file
-		end
-	end
-
-	def teardown
-		["test/vaspdir/next-try01/POSCAR" ,
-			"test/vaspdir/next-try01/POTCAR" ,
-			"test/vaspdir/next-try01/INCAR"  ,
-			"test/vaspdir/next-try01/KPOINTS"].each do |filename|
-			FileUtils.rm(filename) if File.exist?(filename)
-		end
-		Dir.rmdir("test/vaspdir/next-try01") if File.exist?("test/vaspdir/next-try01")
-
-		GENERATED_FILES_VD00.each do |file|
-			FileUtils.rm file if File.exist? file
-		end
-	end
-
-	def test_initialize
-		assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-INCAR"  )}
-		assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-KPOINTS")}
-		assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-POSCAR" )}
-		assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-POTCAR" )}
-
-		assert_equal(:geom_opt_atoms,   @vd00.mode)
-		assert_equal(:geom_opt_lattice, @vd01.mode)
-		assert_equal(:geom_opt_lattice, @vd02.mode)
-		assert_equal(:geom_opt_atoms,   @vd03.mode)
-	end
-
-	def test_name
-		assert_equal("test/vaspdir/not-yet-ISIF2"                , @vd00.name)
-		assert_equal("test/vaspdir/not-yet-ISIF3"                , @vd01.name)
-		assert_equal("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT", @vd02.name)
-		assert_equal("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1"    , @vd03.name)
-		assert_equal("test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2"    , @vd04.name)
-		assert_equal("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3"    , @vd05.name)
-		assert_equal("test/vaspdir/PI"                           , @vd06.name)
-		assert_equal("test/vaspdir/lock"                         , @vd07.name)
-		assert_equal("test/vaspdir/lock-PI"                      , @vd08.name)
-		assert_equal("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3"    , @vd09.name)
-		assert_equal("test/vaspdir/next-try00"                   , @vd10.name)
-		assert_equal("test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1"    , @vd11.name)
-		assert_equal("test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1"    , @vd12.name)
-		assert_equal("test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1"    , @vd13.name)
-		assert_equal("test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1"    , @vd14.name)
-		assert_equal("test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1" , @vd15.name)
-	end
-
-	def test_started?
-		assert_equal(false, @vd00.started?)
-		assert_equal(false, @vd01.started?)
-		assert_equal(true , @vd02.started?)
-		assert_equal(true , @vd03.started?)
-		assert_equal(true , @vd04.started?)
-		assert_equal(true , @vd05.started?)
-		assert_equal(false, @vd06.started?)
-		assert_equal(true , @vd07.started?)
-		assert_equal(true , @vd08.started?)
-		assert_equal(true , @vd09.started?)
-		assert_equal(true , @vd10.started?)
-		assert_equal(true , @vd11.started?)
-		assert_equal(true , @vd12.started?)
-		assert_equal(true , @vd13.started?)
-		assert_equal(true , @vd14.started?)
-		assert_equal(true , @vd15.started?)
-	end
-
-	def test_normal_ended?
-		assert_equal(false, @vd00.normal_ended?)
-		assert_equal(false, @vd01.normal_ended?)
-		assert_equal(false, @vd02.normal_ended?)
-		assert_equal(true , @vd03.normal_ended?)
-		assert_equal(true , @vd04.normal_ended?)
-		assert_equal(true , @vd05.normal_ended?)
-		assert_equal(false, @vd06.normal_ended?)
-		assert_equal(false, @vd07.normal_ended?)
-		assert_equal(false, @vd08.normal_ended?)
-		assert_equal(true , @vd09.normal_ended?)
-	end
-
-	def test_to_be_continued?
-		assert_equal(false, @vd00.to_be_continued?)
-		assert_equal(false, @vd01.to_be_continued?)
-		assert_equal(false, @vd02.to_be_continued?)
-		assert_equal(false, @vd03.to_be_continued?)
-		assert_equal(true , @vd04.to_be_continued?)
-		assert_equal(true , @vd05.to_be_continued?)
-		assert_equal(false, @vd06.to_be_continued?)
-		assert_equal(false, @vd07.to_be_continued?)
-		assert_equal(false, @vd08.to_be_continued?)
-		assert_equal(false, @vd09.to_be_continued?)
-		assert_equal(true , @vd10.to_be_continued?)
-		assert_equal(false, @vd11.to_be_continued?)
-		assert_equal(false, @vd12.to_be_continued?)
-		assert_equal(false, @vd13.to_be_continued?)
-		assert_equal(false, @vd14.to_be_continued?)
-		assert_equal(false, @vd15.to_be_continued?)
-	end
-
-	def test_calculate
-		assert_raise(VaspDir::LockedError){@vd07.calculate}
-		assert_raise(VaspDir::LockedError){@vd08.calculate}
-
-		#
-		assert_nothing_raised{@vd00.calculate}
-		GENERATED_FILES_VD00.each do |file|
-			assert(FileTest.exist?(file), "#{file} not found.")
-		end
-		assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/INCAR")
-		assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/KPOINTS")
-		assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/POSCAR")
-		assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/POTCAR")
-		#
-		io = File.open("test/vaspdir/not-yet-ISIF2/lock", "r")
-		lines = io.readlines
-		assert_equal("HOST: #{ENV["HOST"]}\n", lines[0])
-		assert(/^START: / =~ lines[1])
-		assert_equal("STATUS: normal ended.\n", lines[2])
-
-		io.close
-		# あとかたづけは teardown にまかせる。
-	end
-
-	def test_next
-		assert_raise(VaspDir::NotEndedError){@vd00.next}
-		assert_raise(VaspDir::NotEndedError){@vd01.next}
-		assert_raise(VaspDir::NotEndedError){@vd02.next}
-		assert_raise(VaspDir::ConvergedError){@vd03.next}
-		assert_raise(VaspDir::NotEndedError){@vd06.next}
-		assert_raise(VaspDir::NotEndedError){@vd07.next}
-		assert_raise(VaspDir::NotEndedError){@vd08.next}
-		assert_raise(VaspDir::ConvergedError){@vd09.next}
-
-		assert_equal(true , FileTest.exist?("test/vaspdir/next-try00"))
-		assert_equal(false, FileTest.exist?("test/vaspdir/next-try01"))
-		@vd10.next
-		assert_equal("test/vaspdir/next-try01", @vd10.name)
-		assert_equal(true , FileTest.exist?("test/vaspdir/next-try00"))
-		assert_equal(true , FileTest.exist?("test/vaspdir/next-try01"))
-		assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/POSCAR"))
-		assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/POTCAR"))
-		assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/INCAR"))
-		assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/KPOINTS"))
-		assert_equal(4 , Dir.glob("test/vaspdir/next-try01/*").size)
-		#
-		poscar_00  = File.open("test/vaspdir/next-try00/POSCAR" ).readlines
-		contcar_00 = File.open("test/vaspdir/next-try00/CONTCAR").readlines
-		poscar_01  = File.open("test/vaspdir/next-try01/POSCAR" ).readlines
-		assert_equal(false, poscar_00  == contcar_00)
-		assert_equal(true,  contcar_00 == poscar_01)
-		assert_equal(false, poscar_01  == poscar_00)
-		# あとかたづけは teardown にまかせる。
-	end
-
-	def test_teardown
-		# NO TEST
-	end
-
-	def test_internal_steps
-		assert_equal(18, @vd10.internal_steps)
-	end
-
-	def test_external_steps
-		assert_equal(2, @vd10.external_steps)
-	end
-
-	def test_elapsed_time
-		assert_in_delta(126.383, @vd10.elapsed_time)
-	end
-
-	def test_outcar
-		assert_equal("test/vaspdir/next-try00/OUTCAR", @vd10.outcar[:name])
-	end
-
-	def test_contcar
-		t = @vd10.contcar
-		assert_equal(Cell, t.class)
-		assert_in_delta(3.8678456093562040, t.axes[2][2])
-		
-		assert_raise(Errno::ENOENT){@vd00.contcar}
-	end
-
-	def test_incar
-		t = @vd10.incar
-		assert_equal("400", t["ENCUT"])
-	end
-
-	def test_kpoints
-		t = @vd10.kpoints
-		assert_equal("Automatic mesh", t[:comment])
-	end
-
-	#undef test_next
+  GENERATED_FILES_VD00 = 
+  [
+    "test/vaspdir/not-yet-ISIF2/CHG",
+    "test/vaspdir/not-yet-ISIF2/CHGCAR",
+    "test/vaspdir/not-yet-ISIF2/CONTCAR",
+    "test/vaspdir/not-yet-ISIF2/DOSCAR",
+    "test/vaspdir/not-yet-ISIF2/EIGENVAL",
+    "test/vaspdir/not-yet-ISIF2/IBZKPT",
+    "test/vaspdir/not-yet-ISIF2/OSZICAR",
+    "test/vaspdir/not-yet-ISIF2/OUTCAR",
+    "test/vaspdir/not-yet-ISIF2/PCDAT",
+    "test/vaspdir/not-yet-ISIF2/WAVECAR",
+    "test/vaspdir/not-yet-ISIF2/XDATCAR",
+    "test/vaspdir/not-yet-ISIF2/machines",
+    "test/vaspdir/not-yet-ISIF2/vasprun.xml",
+    "test/vaspdir/not-yet-ISIF2/lock",
+  ]
+
+  def setup
+    @vd00 = VaspDir.new("test/vaspdir/not-yet-ISIF2")
+    @vd01 = VaspDir.new("test/vaspdir/not-yet-ISIF3")
+    @vd02 = VaspDir.new("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT")
+    @vd03 = VaspDir.new("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1")
+    @vd04 = VaspDir.new("test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2")
+    @vd05 = VaspDir.new("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3")
+    @vd06 = VaspDir.new("test/vaspdir/PI")
+    @vd07 = VaspDir.new("test/vaspdir/lock")
+    @vd08 = VaspDir.new("test/vaspdir/lock-PI")
+    @vd09 = VaspDir.new("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3")
+    @vd10 = VaspDir.new("test/vaspdir/next-try00")
+    @vd11 = VaspDir.new("test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1")
+    @vd12 = VaspDir.new("test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1")
+    @vd13 = VaspDir.new("test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1")
+    @vd14 = VaspDir.new("test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1")
+    @vd15 = VaspDir.new("test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1")
+
+    GENERATED_FILES_VD00.each do |file|
+      FileUtils.rm file if File.exist? file
+    end
+  end
+
+  def teardown
+    ["test/vaspdir/next-try01/POSCAR" ,
+      "test/vaspdir/next-try01/POTCAR" ,
+      "test/vaspdir/next-try01/INCAR"  ,
+      "test/vaspdir/next-try01/KPOINTS"].each do |filename|
+      FileUtils.rm(filename) if File.exist?(filename)
+    end
+    Dir.rmdir("test/vaspdir/next-try01") if File.exist?("test/vaspdir/next-try01")
+
+    GENERATED_FILES_VD00.each do |file|
+      FileUtils.rm file if File.exist? file
+    end
+  end
+
+  def test_initialize
+    assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-INCAR"  )}
+    assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-KPOINTS")}
+    assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-POSCAR" )}
+    assert_raise(VaspDir::InitializeError){VaspDir.new("test/vaspdir/lack-POTCAR" )}
+
+    assert_equal(:geom_opt_atoms,   @vd00.mode)
+    assert_equal(:geom_opt_lattice, @vd01.mode)
+    assert_equal(:geom_opt_lattice, @vd02.mode)
+    assert_equal(:geom_opt_atoms,   @vd03.mode)
+  end
+
+  def test_name
+    assert_equal("test/vaspdir/not-yet-ISIF2"                , @vd00.name)
+    assert_equal("test/vaspdir/not-yet-ISIF3"                , @vd01.name)
+    assert_equal("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT", @vd02.name)
+    assert_equal("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1"    , @vd03.name)
+    assert_equal("test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2"    , @vd04.name)
+    assert_equal("test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3"    , @vd05.name)
+    assert_equal("test/vaspdir/PI"                           , @vd06.name)
+    assert_equal("test/vaspdir/lock"                         , @vd07.name)
+    assert_equal("test/vaspdir/lock-PI"                      , @vd08.name)
+    assert_equal("test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3"    , @vd09.name)
+    assert_equal("test/vaspdir/next-try00"                   , @vd10.name)
+    assert_equal("test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1"    , @vd11.name)
+    assert_equal("test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1"    , @vd12.name)
+    assert_equal("test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1"    , @vd13.name)
+    assert_equal("test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1"    , @vd14.name)
+    assert_equal("test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1" , @vd15.name)
+  end
+
+  def test_started?
+    assert_equal(false, @vd00.started?)
+    assert_equal(false, @vd01.started?)
+    assert_equal(true , @vd02.started?)
+    assert_equal(true , @vd03.started?)
+    assert_equal(true , @vd04.started?)
+    assert_equal(true , @vd05.started?)
+    assert_equal(false, @vd06.started?)
+    assert_equal(true , @vd07.started?)
+    assert_equal(true , @vd08.started?)
+    assert_equal(true , @vd09.started?)
+    assert_equal(true , @vd10.started?)
+    assert_equal(true , @vd11.started?)
+    assert_equal(true , @vd12.started?)
+    assert_equal(true , @vd13.started?)
+    assert_equal(true , @vd14.started?)
+    assert_equal(true , @vd15.started?)
+  end
+
+  def test_normal_ended?
+    assert_equal(false, @vd00.normal_ended?)
+    assert_equal(false, @vd01.normal_ended?)
+    assert_equal(false, @vd02.normal_ended?)
+    assert_equal(true , @vd03.normal_ended?)
+    assert_equal(true , @vd04.normal_ended?)
+    assert_equal(true , @vd05.normal_ended?)
+    assert_equal(false, @vd06.normal_ended?)
+    assert_equal(false, @vd07.normal_ended?)
+    assert_equal(false, @vd08.normal_ended?)
+    assert_equal(true , @vd09.normal_ended?)
+  end
+
+  def test_to_be_continued?
+    assert_equal(false, @vd00.to_be_continued?)
+    assert_equal(false, @vd01.to_be_continued?)
+    assert_equal(false, @vd02.to_be_continued?)
+    assert_equal(false, @vd03.to_be_continued?)
+    assert_equal(true , @vd04.to_be_continued?)
+    assert_equal(true , @vd05.to_be_continued?)
+    assert_equal(false, @vd06.to_be_continued?)
+    assert_equal(false, @vd07.to_be_continued?)
+    assert_equal(false, @vd08.to_be_continued?)
+    assert_equal(false, @vd09.to_be_continued?)
+    assert_equal(true , @vd10.to_be_continued?)
+    assert_equal(false, @vd11.to_be_continued?)
+    assert_equal(false, @vd12.to_be_continued?)
+    assert_equal(false, @vd13.to_be_continued?)
+    assert_equal(false, @vd14.to_be_continued?)
+    assert_equal(false, @vd15.to_be_continued?)
+  end
+
+  def test_calculate
+    assert_raise(VaspDir::LockedError){@vd07.calculate}
+    assert_raise(VaspDir::LockedError){@vd08.calculate}
+
+    #
+    assert_nothing_raised{@vd00.calculate}
+    GENERATED_FILES_VD00.each do |file|
+      assert(FileTest.exist?(file), "#{file} not found.")
+    end
+    assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/INCAR")
+    assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/KPOINTS")
+    assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/POSCAR")
+    assert(FileTest.exist? "test/vaspdir/not-yet-ISIF2/POTCAR")
+    #
+    io = File.open("test/vaspdir/not-yet-ISIF2/lock", "r")
+    lines = io.readlines
+    assert_equal("HOST: #{ENV["HOST"]}\n", lines[0])
+    assert(/^START: / =~ lines[1])
+    assert_equal("STATUS: normal ended.\n", lines[2])
+
+    io.close
+    # あとかたづけは teardown にまかせる。
+  end
+
+  def test_next
+    assert_raise(VaspDir::NotEndedError){@vd00.next}
+    assert_raise(VaspDir::NotEndedError){@vd01.next}
+    assert_raise(VaspDir::NotEndedError){@vd02.next}
+    assert_raise(VaspDir::ConvergedError){@vd03.next}
+    assert_raise(VaspDir::NotEndedError){@vd06.next}
+    assert_raise(VaspDir::NotEndedError){@vd07.next}
+    assert_raise(VaspDir::NotEndedError){@vd08.next}
+    assert_raise(VaspDir::ConvergedError){@vd09.next}
+
+    assert_equal(true , FileTest.exist?("test/vaspdir/next-try00"))
+    assert_equal(false, FileTest.exist?("test/vaspdir/next-try01"))
+    @vd10.next
+    assert_equal("test/vaspdir/next-try01", @vd10.name)
+    assert_equal(true , FileTest.exist?("test/vaspdir/next-try00"))
+    assert_equal(true , FileTest.exist?("test/vaspdir/next-try01"))
+    assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/POSCAR"))
+    assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/POTCAR"))
+    assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/INCAR"))
+    assert_equal(true , FileTest.exist?("test/vaspdir/next-try01/KPOINTS"))
+    assert_equal(4 , Dir.glob("test/vaspdir/next-try01/*").size)
+    #
+    poscar_00  = File.open("test/vaspdir/next-try00/POSCAR" ).readlines
+    contcar_00 = File.open("test/vaspdir/next-try00/CONTCAR").readlines
+    poscar_01  = File.open("test/vaspdir/next-try01/POSCAR" ).readlines
+    assert_equal(false, poscar_00  == contcar_00)
+    assert_equal(true,  contcar_00 == poscar_01)
+    assert_equal(false, poscar_01  == poscar_00)
+    # あとかたづけは teardown にまかせる。
+  end
+
+  def test_teardown
+    # NO TEST
+  end
+
+  def test_internal_steps
+    assert_equal(18, @vd10.internal_steps)
+  end
+
+  def test_external_steps
+    assert_equal(2, @vd10.external_steps)
+  end
+
+  def test_elapsed_time
+    assert_in_delta(126.383, @vd10.elapsed_time)
+  end
+
+  def test_outcar
+    assert_equal("test/vaspdir/next-try00/OUTCAR", @vd10.outcar[:name])
+  end
+
+  def test_contcar
+    t = @vd10.contcar
+    assert_equal(Cell, t.class)
+    assert_in_delta(3.8678456093562040, t.axes[2][2])
+    
+    assert_raise(Errno::ENOENT){@vd00.contcar}
+  end
+
+  def test_incar
+    t = @vd10.incar
+    assert_equal("400", t["ENCUT"])
+  end
+
+  def test_kpoints
+    t = @vd10.kpoints
+    assert_equal("Automatic mesh", t[:comment])
+  end
+
+  #undef test_next
 
 end