vasputils 0.0.11 → 0.0.12

data/test/test_incar.rb

@@ -11,157 +11,157 @@ require "stringio"
 # 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 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 = VaspUtils::Incar.parse(io)
-    assert_equal(SAMPLE_PAIRS, pairs)
-  end
+    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 = VaspUtils::Incar.parse(io)
+        assert_equal(SAMPLE_PAIRS, pairs)
+    end
 
-  def test_self_load_file
-    pairs = VaspUtils::Incar.load_file "test/incar/INCAR.00"
-    assert_equal(SAMPLE_PAIRS, pairs)
+    def test_self_load_file
+        pairs = VaspUtils::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 = VaspUtils::Incar.load_file "test/incar/INCAR.01"
-    assert_equal(corrects, 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 = VaspUtils::Incar.load_file "test/incar/INCAR.01"
+        assert_equal(corrects, pairs)
 
-    # not exist
-    assert_raise(Errno::ENOENT){VaspUtils::Incar.load_file("")}
-  end
+        # not exist
+        assert_raise(Errno::ENOENT){VaspUtils::Incar.load_file("")}
+    end
 
-  def test_dump
-    pairs = {
-      "SYSTEM" => "dummy",
-      "PREC" => "High",
-      "ENCUT" => "400",
-      "EDIFF" => "1.0e-05",
-      "LREAL" => ".TRUE.",
-    }
+    def test_dump
+        pairs = {
+            "SYSTEM" => "dummy",
+            "PREC" => "High",
+            "ENCUT" => "400",
+            "EDIFF" => "1.0e-05",
+            "LREAL" => ".TRUE.",
+        }
 
-    assert_equal(
-      [
-        "SYSTEM = dummy",
-        "PREC = High",
-        "ENCUT = 400",
-        "EDIFF = 1.0e-05",
-        "LREAL = .TRUE.",
-      ].join("\n"),
-      VaspUtils::Incar.dump(pairs)
-    )
+        assert_equal(
+            [
+                "SYSTEM = dummy",
+                "PREC = High",
+                "ENCUT = 400",
+                "EDIFF = 1.0e-05",
+                "LREAL = .TRUE.",
+            ].join("\n"),
+            VaspUtils::Incar.dump(pairs)
+        )
 
-    assert_equal(
-      [
-        "SYSTEM = dummy",
-        "PREC = High",
-        "ENCUT = 400",
-        "EDIFF = 1.0e-05",
-        "LREAL = .TRUE.",
-      ].join("\n"),
-      VaspUtils::Incar.dump(pairs, nil)
-    )
+        assert_equal(
+            [
+                "SYSTEM = dummy",
+                "PREC = High",
+                "ENCUT = 400",
+                "EDIFF = 1.0e-05",
+                "LREAL = .TRUE.",
+            ].join("\n"),
+            VaspUtils::Incar.dump(pairs, nil)
+        )
 
-    outfile = "test/incar/tmp.incar"
-    FileUtils.rm outfile if File.exist? outfile
-    File.open(outfile, "w") { |io| VaspUtils::Incar.dump(pairs, io) }
-    assert_equal(
-      [
-        "SYSTEM = dummy",
-        "PREC = High",
-        "ENCUT = 400",
-        "EDIFF = 1.0e-05",
-        "LREAL = .TRUE.",
-      ].join("\n"),
-      File.open(outfile).read
-    )
-    FileUtils.rm outfile if File.exist? outfile
-  end
+        outfile = "test/incar/tmp.incar"
+        FileUtils.rm outfile if File.exist? outfile
+        File.open(outfile, "w") { |io| VaspUtils::Incar.dump(pairs, io) }
+        assert_equal(
+            [
+                "SYSTEM = dummy",
+                "PREC = High",
+                "ENCUT = 400",
+                "EDIFF = 1.0e-05",
+                "LREAL = .TRUE.",
+            ].join("\n"),
+            File.open(outfile).read
+        )
+        FileUtils.rm outfile if File.exist? outfile
+    end
 end
 

data/test/test_kpoints.rb

@@ -8,104 +8,104 @@ require "vasputils/kpoints.rb"
 
 class TC_Kpoints < Test::Unit::TestCase
 
-  $tolerance = 1E-10
+    $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 = VaspUtils::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)
+    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 = VaspUtils::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 = VaspUtils::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 = VaspUtils::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])
+        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 = VaspUtils::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
 
-    k01 = VaspUtils::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_self_load_file
+        k00 = VaspUtils::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])
 
-  def test_dump
-    hash = {
-      :comment => "Automatic mesh",
-      :type => :monkhorst,
-      :mesh => [1, 2, 3],
-      :shift => [0.4, 0.5, 0.6],
-    }
-    io = StringIO.new
-    VaspUtils::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}")
+        k01 = VaspUtils::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
-    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
-    VaspUtils::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}")
+    def test_dump
+        hash = {
+            :comment => "Automatic mesh",
+            :type => :monkhorst,
+            :mesh => [1, 2, 3],
+            :shift => [0.4, 0.5, 0.6],
+        }
+        io = StringIO.new
+        VaspUtils::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
+        VaspUtils::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
-    assert_equal(corrects.size, results.size)
-  end
 
 end