vasputils 0.0.8 → 0.0.9
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- data/VERSION +1 -1
- data/bin/checkvasp +79 -0
- data/bin/runvasp +23 -5
- data/lib/vasputils/vaspdir.rb +6 -0
- data/lib/vasputils/vaspgeomopt.rb +19 -19
- data/lib/vasputils/vaspkpointsfinder.rb +72 -0
- data/memo.txt +5 -0
- data/test/test_calcinspector.rb +29 -29
- data/test/test_incar.rb +109 -109
- data/test/test_kpoints.rb +92 -92
- data/test/test_outcar.rb +154 -154
- data/test/test_poscar.rb +184 -184
- data/test/test_potcar.rb +52 -52
- data/test/test_vaspdir.rb +10 -0
- data/test/test_vaspkpointsfinder.rb +25 -0
- data/test/vaspkpointsfinder/01-01-01/try00/INCAR +17 -0
- data/test/vaspkpointsfinder/01-01-01/try00/KPOINTS +6 -0
- data/test/vaspkpointsfinder/01-01-01/try00/POSCAR +8 -0
- data/test/vaspkpointsfinder/01-01-01/try00/POTCAR +0 -0
- data/vasputils.gemspec +10 -6
- metadata +31 -29
- data/bin/lsvasp +0 -95
- data/bin/lsvaspdir +0 -63
- data/bin/lsvaspseries +0 -95
data/test/test_kpoints.rb
CHANGED
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@@ -7,104 +7,104 @@ require "vasputils/kpoints.rb"
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class TC_Kpoints < Test::Unit::TestCase
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$tolerance = 1E-10
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def test_self_parse
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io = StringIO.new
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io.puts "Automatic mesh"
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io.puts "0"
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io.puts "Monkhorst Pack"
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io.puts " 1 2 3"
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io.puts " 0.4 0.5 0.6"
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io.rewind
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k00 = Kpoints.parse(io)
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assert_equal("Automatic mesh", k00[:comment])
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assert_equal(:monkhorst, k00[:type])
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assert_equal([1, 2, 3], k00[:mesh])
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#pp k00
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assert_in_delta(0.4, k00[:shift][0], $tolerance)
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assert_in_delta(0.5, k00[:shift][1], $tolerance)
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assert_in_delta(0.6, k00[:shift][2], $tolerance)
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io = StringIO.new
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io.puts "Automatic mesh"
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io.puts "0"
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io.puts "Gamma-Center"
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io.puts " 1 2 3"
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io.puts " 0.4 0.5 0.6"
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io.rewind
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k01 = Kpoints.parse(io)
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assert_equal("Automatic mesh", k01[:comment])
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assert_equal(:gamma_center, k01[:type])
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assert_equal([1, 2, 3], k01[:mesh])
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assert_in_delta(0.4, k01[:shift][0])
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assert_in_delta(0.5, k01[:shift][1])
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assert_in_delta(0.6, k01[:shift][2])
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end
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def test_self_load_file
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k00 = Kpoints.load_file("test/kpoints/m123-456")
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assert_equal("Automatic mesh", k00[:comment])
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assert_equal(:monkhorst, k00[:type])
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assert_equal([1, 2, 3], k00[:mesh])
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assert_in_delta(0.4, k00[:shift][0])
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assert_in_delta(0.5, k00[:shift][1])
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assert_in_delta(0.6, k00[:shift][2])
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k01 = Kpoints.load_file("test/kpoints/g123-456")
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assert_equal("Automatic mesh", k01[:comment])
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assert_equal(:gamma_center, k01[:type])
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assert_equal([1, 2, 3], k01[:mesh])
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assert_in_delta(0.4, k01[:shift][0])
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assert_in_delta(0.5, k01[:shift][1])
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assert_in_delta(0.6, k01[:shift][2])
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end
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def test_dump
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hash = {
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:comment => "Automatic mesh",
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:type => :monkhorst,
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:mesh => [1, 2, 3],
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:shift => [0.4, 0.5, 0.6],
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}
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io = StringIO.new
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Kpoints.dump(hash, io)
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io.rewind
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results = io.readlines
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corrects = [
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"Automatic mesh\n",
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"0\n",
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"Monkhorst\n",
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"1 2 3\n",
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"0.4 0.5 0.6\n",
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]
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corrects.each_with_index do |line, index|
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assert_equal(line, results[index], "line #{index + 1}")
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end
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assert_equal(corrects.size, results.size)
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hash = {
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:comment => "Automatic mesh",
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:type => :gamma_center,
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:mesh => [1, 2, 3],
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:shift => [0.4, 0.5, 0.6],
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}
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io = StringIO.new
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Kpoints.dump(hash, io)
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io.rewind
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results = io.readlines
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corrects = [
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"Automatic mesh\n",
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"0\n",
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"Gamma_center\n",
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"1 2 3\n",
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"0.4 0.5 0.6\n",
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]
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corrects.each_with_index do |line, index|
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assert_equal(line, results[index], "line #{index + 1}")
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end
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assert_equal(corrects.size, results.size)
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end
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end
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data/test/test_outcar.rb
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require 'vasputils/outcar.rb'
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class TC_Outcar < Test::Unit::TestCase
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$tolerance = 10**(-10)
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def setup
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@o01 = Outcar.load_file( "test/outcar/01-13-FIN.OUTCAR" )
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@o01int = Outcar.load_file( "test/outcar/01-03-INT.OUTCAR" )
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@o02 = Outcar.load_file( "test/outcar/02-05-FIN.OUTCAR" )
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@o03 = Outcar.load_file( "test/outcar/03-05-FIN.OUTCAR" )
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@o04 = Outcar.load_file( "test/outcar/10-01-FIN.OUTCAR" )
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end
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def test_self_load_file
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assert_raise(Errno::ENOENT){Outcar.load_file( "" )}
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end
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#def test_nsw
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# assert_equal(100, @o01.nsw )
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# assert_equal(100, @o01int.nsw )
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# assert_equal( 2, @o02.nsw )
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# assert_equal(100, @o03.nsw )
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#end
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def test_normal_ended?
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assert_equal(true , @o01 [:normal_ended])
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assert_equal(false, @o01int[:normal_ended])
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assert_equal(true , @o02 [:normal_ended])
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assert_equal(true , @o03 [:normal_ended])
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assert_equal(true , @o04 [:normal_ended])
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end
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def test_ionic_steps
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assert_equal( 1, @o01 [:ionic_steps])
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assert_equal( 1, @o01int[:ionic_steps])
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assert_equal( 2, @o02 [:ionic_steps])
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assert_equal( 3, @o03 [:ionic_steps])
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assert_equal(10, @o04 [:ionic_steps])
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end
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def test_electronic_steps
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assert_equal(13, @o01 [:electronic_steps])
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assert_equal( 3, @o01int[:electronic_steps])
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+
assert_equal(18, @o02 [:electronic_steps])
|
|
48
|
+
assert_equal(23, @o03 [:electronic_steps])
|
|
49
|
+
assert_equal(30, @o04 [:electronic_steps])
|
|
50
|
+
end
|
|
51
|
+
|
|
52
|
+
def test_totens
|
|
53
|
+
assert_in_delta( 64.17161363, @o01int[:totens][ 0], $tolerance )
|
|
54
|
+
assert_in_delta( -11.78292768, @o01int[:totens][ 1], $tolerance )
|
|
55
|
+
assert_in_delta( -19.56675908, @o01int[:totens][ 2], $tolerance )
|
|
56
|
+
|
|
57
|
+
assert_in_delta( 64.17161363, @o01 [:totens][ 0], $tolerance)
|
|
58
|
+
assert_in_delta( -11.78292768, @o01 [:totens][ 1], $tolerance)
|
|
59
|
+
assert_in_delta( -19.56675908, @o01 [:totens][ 2], $tolerance)
|
|
60
|
+
assert_in_delta( -19.74290414, @o01 [:totens][ 3], $tolerance)
|
|
61
|
+
assert_in_delta( -19.74509430, @o01 [:totens][ 4], $tolerance)
|
|
62
|
+
assert_in_delta( -15.85257458, @o01 [:totens][ 5], $tolerance)
|
|
63
|
+
assert_in_delta( -15.67846403, @o01 [:totens][ 6], $tolerance)
|
|
64
|
+
assert_in_delta( -15.65919488, @o01 [:totens][ 7], $tolerance)
|
|
65
|
+
assert_in_delta( -15.64209986, @o01 [:totens][ 8], $tolerance)
|
|
66
|
+
assert_in_delta( -15.64268703, @o01 [:totens][ 9], $tolerance)
|
|
67
|
+
assert_in_delta( -15.64251873, @o01 [:totens][10], $tolerance)
|
|
68
|
+
assert_in_delta( -15.64251991, @o01 [:totens][11], $tolerance)
|
|
69
|
+
assert_in_delta( -15.64251763, @o01 [:totens][12], $tolerance)
|
|
70
|
+
assert_in_delta( -15.642518 , @o01 [:totens][13], $tolerance)
|
|
71
|
+
|
|
72
|
+
assert_in_delta( 64.17161363, @o02 [:totens][ 0], $tolerance )
|
|
73
|
+
assert_in_delta( -11.78292768, @o02 [:totens][ 1], $tolerance )
|
|
74
|
+
assert_in_delta( -19.56675908, @o02 [:totens][ 2], $tolerance )
|
|
75
|
+
assert_in_delta( -19.74290414, @o02 [:totens][ 3], $tolerance )
|
|
76
|
+
assert_in_delta( -19.74509430, @o02 [:totens][ 4], $tolerance )
|
|
77
|
+
assert_in_delta( -15.85257458, @o02 [:totens][ 5], $tolerance )
|
|
78
|
+
assert_in_delta( -15.67846403, @o02 [:totens][ 6], $tolerance )
|
|
79
|
+
assert_in_delta( -15.65919488, @o02 [:totens][ 7], $tolerance )
|
|
80
|
+
assert_in_delta( -15.64209986, @o02 [:totens][ 8], $tolerance )
|
|
81
|
+
assert_in_delta( -15.64268703, @o02 [:totens][ 9], $tolerance )
|
|
82
|
+
assert_in_delta( -15.64251873, @o02 [:totens][10], $tolerance )
|
|
83
|
+
assert_in_delta( -15.64251991, @o02 [:totens][11], $tolerance )
|
|
84
|
+
assert_in_delta( -15.64251763, @o02 [:totens][12], $tolerance )
|
|
85
|
+
assert_in_delta( -15.642518 , @o02 [:totens][13], $tolerance )
|
|
86
|
+
assert_in_delta( -15.65990112, @o02 [:totens][14], $tolerance )
|
|
87
|
+
assert_in_delta( -15.64955447, @o02 [:totens][15], $tolerance )
|
|
88
|
+
assert_in_delta( -15.64799040, @o02 [:totens][16], $tolerance )
|
|
89
|
+
assert_in_delta( -15.64765795, @o02 [:totens][17], $tolerance )
|
|
90
|
+
assert_in_delta( -15.64765312, @o02 [:totens][18], $tolerance )
|
|
91
|
+
assert_in_delta( -15.647653 , @o02 [:totens][19], $tolerance )
|
|
92
|
+
|
|
93
|
+
assert_in_delta( 64.17161363, @o03 [:totens][ 0], $tolerance )
|
|
94
|
+
assert_in_delta( -11.78292768, @o03 [:totens][ 1], $tolerance )
|
|
95
|
+
assert_in_delta( -19.56675908, @o03 [:totens][ 2], $tolerance )
|
|
96
|
+
assert_in_delta( -19.74290414, @o03 [:totens][ 3], $tolerance )
|
|
97
|
+
assert_in_delta( -19.74509430, @o03 [:totens][ 4], $tolerance )
|
|
98
|
+
assert_in_delta( -15.85257458, @o03 [:totens][ 5], $tolerance )
|
|
99
|
+
assert_in_delta( -15.67846403, @o03 [:totens][ 6], $tolerance )
|
|
100
|
+
assert_in_delta( -15.65919488, @o03 [:totens][ 7], $tolerance )
|
|
101
|
+
assert_in_delta( -15.64209986, @o03 [:totens][ 8], $tolerance )
|
|
102
|
+
assert_in_delta( -15.64268703, @o03 [:totens][ 9], $tolerance )
|
|
103
|
+
assert_in_delta( -15.64251873, @o03 [:totens][10], $tolerance )
|
|
104
|
+
assert_in_delta( -15.64251991, @o03 [:totens][11], $tolerance )
|
|
105
|
+
assert_in_delta( -15.64251763, @o03 [:totens][12], $tolerance )
|
|
106
|
+
assert_in_delta( -15.642518 , @o03 [:totens][13], $tolerance )
|
|
107
|
+
assert_in_delta( -15.65990112, @o03 [:totens][14], $tolerance )
|
|
108
|
+
assert_in_delta( -15.64955447, @o03 [:totens][15], $tolerance )
|
|
109
|
+
assert_in_delta( -15.64799040, @o03 [:totens][16], $tolerance )
|
|
110
|
+
assert_in_delta( -15.64765795, @o03 [:totens][17], $tolerance )
|
|
111
|
+
assert_in_delta( -15.64765312, @o03 [:totens][18], $tolerance )
|
|
112
|
+
assert_in_delta( -15.647653 , @o03 [:totens][19], $tolerance )
|
|
113
|
+
assert_in_delta( -15.65100443, @o03 [:totens][20], $tolerance )
|
|
114
|
+
assert_in_delta( -15.64889598, @o03 [:totens][21], $tolerance )
|
|
115
|
+
assert_in_delta( -15.64857840, @o03 [:totens][22], $tolerance )
|
|
116
|
+
assert_in_delta( -15.64849678, @o03 [:totens][23], $tolerance )
|
|
117
|
+
assert_in_delta( -15.64849543, @o03 [:totens][24], $tolerance )
|
|
118
|
+
assert_in_delta( -15.648495 , @o03 [:totens][25], $tolerance )
|
|
119
|
+
|
|
120
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:549: free energy TOTEN = -51450.70587600
|
|
121
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:585: free energy TOTEN = -52760.43385845
|
|
122
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:621: free energy TOTEN = -52974.33537688
|
|
123
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:657: free energy TOTEN = -53114.51699744
|
|
124
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:693: free energy TOTEN = -53178.90296722
|
|
125
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:729: free energy TOTEN = -53226.44533651
|
|
126
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:772: free energy TOTEN = -53233.03344036
|
|
127
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:821: free energy TOTEN = -53232.27944261
|
|
128
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:870: free energy TOTEN = -53232.72830304
|
|
129
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:919: free energy TOTEN = -53232.71484487
|
|
130
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:968: free energy TOTEN = -53232.70895409
|
|
131
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:1017: free energy TOTEN = -53232.70751179
|
|
132
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:1055: free energy TOTEN = -53232.70759898
|
|
133
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:1463: free energy TOTEN = -53232.707599
|
|
134
|
+
end
|
|
135
|
+
|
|
136
|
+
def test_volume
|
|
137
|
+
assert_in_delta( 44.88, @o01 [:volumes][0], $tolerance )
|
|
138
|
+
assert_in_delta( 44.88, @o01 [:volumes][1], $tolerance )
|
|
139
|
+
assert_in_delta( 44.88, @o01int[:volumes][0], $tolerance )
|
|
140
|
+
assert_in_delta( 44.88, @o02 [:volumes][0], $tolerance )
|
|
141
|
+
assert_in_delta( 44.88, @o02 [:volumes][1], $tolerance )
|
|
142
|
+
assert_in_delta( 44.16, @o02 [:volumes][2], $tolerance )
|
|
143
|
+
assert_in_delta( 44.88, @o03 [:volumes][0], $tolerance )
|
|
144
|
+
assert_in_delta( 44.88, @o03 [:volumes][1], $tolerance )
|
|
145
|
+
assert_in_delta( 44.16, @o03 [:volumes][2], $tolerance )
|
|
146
|
+
assert_in_delta( 43.84, @o03 [:volumes][3], $tolerance )
|
|
147
|
+
|
|
148
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:343: volume of cell : 1258.66
|
|
149
|
+
#assert_in_delta( Iter1-Nsw0/OUTCAR:1488: volume of cell : 1258.66
|
|
150
|
+
|
|
151
|
+
end
|
|
152
|
+
|
|
153
|
+
def test_elapsed_time
|
|
154
|
+
assert_equal(nil, @o01int[:elapsed_time])
|
|
155
|
+
assert_in_delta(164.134, @o04[:elapsed_time], $tolerance )
|
|
156
|
+
end
|
|
157
|
+
|
|
158
|
+
def test_irreducible_kpoints
|
|
159
|
+
assert_equal(15, @o01[:irreducible_kpoints])
|
|
160
|
+
end
|
|
161
161
|
|
|
162
162
|
end
|