crysna 0.0.4

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Files changed (138) hide show
  1. checksums.yaml +7 -0
  2. data/.document +5 -0
  3. data/CHANGES +24 -0
  4. data/Gemfile +26 -0
  5. data/Gemfile.lock +91 -0
  6. data/LICENSE.txt +20 -0
  7. data/README.rdoc +19 -0
  8. data/Rakefile +53 -0
  9. data/VERSION +1 -0
  10. data/bin/checkmodel +66 -0
  11. data/bin/collectcell +92 -0
  12. data/bin/fitframe +68 -0
  13. data/bin/occupiedpolyhedralsite +96 -0
  14. data/bin/occupiedscattersite +77 -0
  15. data/bin/site2poscar +66 -0
  16. data/bin/site2pov +30 -0
  17. data/bin/sitecombination +69 -0
  18. data/bin/sitemigration +80 -0
  19. data/bin/sitemigrationdistance +87 -0
  20. data/bin/siteoperation +109 -0
  21. data/bin/sitesingle +36 -0
  22. data/bin/siteuniq +32 -0
  23. data/bin/symidsite +65 -0
  24. data/bin/transitcell +46 -0
  25. data/crysna.gemspec +219 -0
  26. data/lib/crysna.rb +26 -0
  27. data/lib/crysna/atom.rb +97 -0
  28. data/lib/crysna/cell.rb +314 -0
  29. data/lib/crysna/frameatom.rb +13 -0
  30. data/lib/crysna/frameinterstitialcell.rb +309 -0
  31. data/lib/crysna/interstitialatom.rb +13 -0
  32. data/lib/crysna/modelstructure.rb +333 -0
  33. data/lib/crysna/optionmanager.rb +177 -0
  34. data/lib/crysna/site.rb +35 -0
  35. data/lib/crysna/siteconfiguration.rb +26 -0
  36. data/lib/crysna/sitenamelabeledcell.rb +220 -0
  37. data/lib/crysna/siteoperation.rb +56 -0
  38. data/lib/crysna/sitewithposition.rb +24 -0
  39. data/lib/crysna/transitionfinder.rb +448 -0
  40. data/lib/crysna/transitionfinder/cell.rb +144 -0
  41. data/lib/crysna/transitionfinder/cellmanager.rb +129 -0
  42. data/lib/crysna/transitionfinder/edge.rb +54 -0
  43. data/test/.gitignore +1 -0
  44. data/test/cell_orig/POSCAR +17 -0
  45. data/test/cell_orig/model.yaml +122 -0
  46. data/test/collectcells/.gitignore +2 -0
  47. data/test/collectcells/model.yaml +154 -0
  48. data/test/collectcells/nooutcar/minexpconfiguration.yaml +22 -0
  49. data/test/collectcells/normal-higher/OUTCAR +2406 -0
  50. data/test/collectcells/normal-higher/minexpconfiguration.yaml +22 -0
  51. data/test/collectcells/normal-lower/OUTCAR +2406 -0
  52. data/test/collectcells/normal-lower/minexpconfiguration.yaml +22 -0
  53. data/test/collectcells/normal/OUTCAR +2406 -0
  54. data/test/collectcells/normal/minexpconfiguration.yaml +22 -0
  55. data/test/collectcells/normalB/OUTCAR +2406 -0
  56. data/test/collectcells/normalB/minexpconfiguration.yaml +22 -0
  57. data/test/collectcells/unfinished/OUTCAR +40702 -0
  58. data/test/collectcells/unfinished/minexpconfiguration.yaml +22 -0
  59. data/test/collectcells/unidentified/OUTCAR +3541 -0
  60. data/test/collectcells/unidentified/minexpconfiguration.yaml +2 -0
  61. data/test/fitmodelstructure/.gitignore +1 -0
  62. data/test/fitmodelstructure/AgI/CONTCAR +17 -0
  63. data/test/fitmodelstructure/AgI/fitmodelstructure.log +1161 -0
  64. data/test/fitmodelstructure/AgI/model.yaml +45 -0
  65. data/test/fitmodelstructure/normal/CONTCAR +17 -0
  66. data/test/fitmodelstructure/normal/fitmodelstructure.log +5063 -0
  67. data/test/fitmodelstructure/normal/model.yaml +122 -0
  68. data/test/fitmodelstructure/unidentified/CONTCAR +44 -0
  69. data/test/fitmodelstructure/unidentified/fitmodelstructure.log +8833 -0
  70. data/test/fitmodelstructure/unidentified/model.yaml +154 -0
  71. data/test/helper.rb +17 -0
  72. data/test/identifypolyhedralsites/.gitignore +1 -0
  73. data/test/identifypolyhedralsites/identifyatomsites.log +333 -0
  74. data/test/identifypolyhedralsites/normal/fitmodelstructure.yaml +60 -0
  75. data/test/identifypolyhedralsites/normal/model.yaml +122 -0
  76. data/test/identifypolyhedralsites/unidentified/fitmodelstructure.yaml +2 -0
  77. data/test/identifypolyhedralsites/unidentified/model.yaml +154 -0
  78. data/test/identifypolyhedralsites/volumemismatch/fitmodelstructure.yaml +101 -0
  79. data/test/identifypolyhedralsites/volumemismatch/model.yaml +154 -0
  80. data/test/identifyscattersites/CONTCAR +17 -0
  81. data/test/identifyscattersites/POSCAR +12 -0
  82. data/test/identifyscattersites/fitmodelstructure.log +1 -0
  83. data/test/identifyscattersites/fitmodelstructure.yaml +0 -0
  84. data/test/identifyscattersites/identifyscattersites.yaml +5 -0
  85. data/test/identifyscattersites/model.yaml +45 -0
  86. data/test/minexpconfiguration/.gitignore +1 -0
  87. data/test/minexpconfiguration/collective/AgI/.gitignore +2 -0
  88. data/test/minexpconfiguration/collective/AgI/siteoperations.yaml +51265 -0
  89. data/test/minexpconfiguration/collective/AgI/sitesingle.yaml +15 -0
  90. data/test/minexpconfiguration/collective/AgI/test.sh +2 -0
  91. data/test/minexpconfiguration/normal/identifysites.yaml +22 -0
  92. data/test/minexpconfiguration/normal/minexpconfiguration.log +0 -0
  93. data/test/minexpconfiguration/normal/siteoperations.yaml +1793 -0
  94. data/test/minexpconfiguration/unidentified/identifysites.yaml +2 -0
  95. data/test/minexpconfiguration/unidentified/siteoperations.yaml +1793 -0
  96. data/test/sitecombination/initsites.yaml +7 -0
  97. data/test/sitecombination/initsites_test2.yaml +8 -0
  98. data/test/sitecombination/sitecombination.yaml +29 -0
  99. data/test/siteconfiguration/elements-sitenames.yaml +2 -0
  100. data/test/siteconfiguration/latticeaxes.yaml +3 -0
  101. data/test/siteconfiguration/sitenames-coordinates.yaml +4 -0
  102. data/test/sitemigrationsdistance/model.yaml +45 -0
  103. data/test/siteoperations/.gitignore +2 -0
  104. data/test/siteoperations/model.yaml +43 -0
  105. data/test/siteoperations/symmetryoperations.yaml +1441 -0
  106. data/test/sitesingle/.gitignore +1 -0
  107. data/test/sitesingle/sitecombination.yaml +29 -0
  108. data/test/siteuniq/minexpconfiguration.yaml +15 -0
  109. data/test/siteuniq/siteuniq.yaml +8 -0
  110. data/test/test_atom.rb +206 -0
  111. data/test/test_cell.rb +604 -0
  112. data/test/test_commands.rb +340 -0
  113. data/test/test_crystana.rb +7 -0
  114. data/test/test_frameatom.rb +22 -0
  115. data/test/test_frameinterstitialcell.rb +939 -0
  116. data/test/test_interstitialatom.rb +22 -0
  117. data/test/test_modelstructure.rb +807 -0
  118. data/test/test_optionmanager.rb +172 -0
  119. data/test/test_site.rb +40 -0
  120. data/test/test_siteconfiguration.rb +29 -0
  121. data/test/test_sitenamelabeledcell.rb +528 -0
  122. data/test/test_siteoperation.rb +79 -0
  123. data/test/test_sitewithposition.rb +20 -0
  124. data/test/test_transitionfinder.rb +432 -0
  125. data/test/transitcell/.gitignore +2 -0
  126. data/test/transitcell/collectcells.yaml +51 -0
  127. data/test/transitcell/sitemigrations.yaml +8 -0
  128. data/test/transitcell/siteoperations.yaml +17 -0
  129. data/test/transitcell/transitcell.log +1342 -0
  130. data/test/transitionfinder/collectcells.yaml +81 -0
  131. data/test/transitionfinder/sitemigrations.yaml +33 -0
  132. data/test/transitionfinder/siteoperations.yaml +16 -0
  133. data/test/transitionfinder/test_cell.rb +287 -0
  134. data/test/transitionfinder/test_cellmanager.rb +185 -0
  135. data/test/transitionfinder/test_edge.rb +49 -0
  136. data/test/uniquesitesgenerator/elements-sitenames.yaml +1 -0
  137. data/test/uniquesitesgenerator/siteoperations.yaml +9 -0
  138. metadata +406 -0
@@ -0,0 +1,49 @@
1
+ #! /usr/bin/env ruby
2
+ # coding: utf-8
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+
4
+ require "helper"
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+ #require "test/unit"
6
+ #require "pkg/klass.rb"
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+
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+ class TC_Edge < Test::Unit::TestCase
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+ def setup
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+ @e00 = Crysna::TransitionFinder::Edge.new([0, 1], -1.0, "A->B")
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+ @e01 = Crysna::TransitionFinder::Edge.new([0, 2], -1.0, "A->B")
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+ @e02 = Crysna::TransitionFinder::Edge.new([1, 0], -1.0, "A->B")
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+ @e03 = Crysna::TransitionFinder::Edge.new([2, 1], -1.0, "A->B")
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+ @e04 = Crysna::TransitionFinder::Edge.new([0, 1], -2.0, "A->B")
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+ @e05 = Crysna::TransitionFinder::Edge.new([0, 1], -1.0, "A->C")
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+
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+ #@e00 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "B", [0,0,0], 0, -1.0)
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+ #@e01 = Crysna::TransitionFinder::Edge.new([0, 2], 0, "B", [0,0,0], 0, -1.0)
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+ #@e02 = Crysna::TransitionFinder::Edge.new([0, 1], 1, "B", [0,0,0], 0, -1.0)
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+ #@e03 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "C", [0,0,0], 0, -1.0)
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+ #@e04 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "B", [1,0,0], 0, -1.0)
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+ #@e05 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "B", [0,1,0], 0, -1.0)
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+ #@e06 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "B", [0,0,1], 0, -1.0)
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+ #@e07 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "B", [0,0,-1], 0, -1.0)
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+ #@e08 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "B", [0,0,0], 1, -1.0)
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+ #@e09 = Crysna::TransitionFinder::Edge.new([0, 1], 0, "B", [0,0,0], 0, -2.0)
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+ end
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+
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+ def test_equal
30
+ assert_equal(true , @e00 == @e00)
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+ assert_equal(false, @e00 == @e01)
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+ assert_equal(false, @e00 == @e02)
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+ assert_equal(false, @e00 == @e03)
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+ assert_equal(false, @e00 == @e04)
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+ assert_equal(false, @e00 == @e05)
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+
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+ e00a = Crysna::TransitionFinder::Edge.new([0, 1], -1.0, "A->B")
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+ assert_equal(true , @e00 == e00a)
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+ end
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+
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+ def test_note
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+ #assert_equal('cell:0->1(elem:mig:A->B, ope:0, wgt:-1.0)' , @e00.note)
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+ assert_equal("A->B" , @e00.note)
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+ end
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+
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+ #def test_to_s_short
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+ # TODO
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+ #end
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+ end
@@ -0,0 +1 @@
1
+ 0: ["a", "b", "c", "d"]
@@ -0,0 +1,9 @@
1
+ - "a": "a"
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+ "b": "b"
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+ "c": "c"
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+ "d": "d"
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+
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+ - "a": "b"
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+ "b": "a"
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+ "c": "d"
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+ "d": "c"
metadata ADDED
@@ -0,0 +1,406 @@
1
+ --- !ruby/object:Gem::Specification
2
+ name: crysna
3
+ version: !ruby/object:Gem::Version
4
+ version: 0.0.4
5
+ platform: ruby
6
+ authors:
7
+ - ippei94da
8
+ autorequire:
9
+ bindir: bin
10
+ cert_chain: []
11
+ date: 2016-04-20 00:00:00.000000000 Z
12
+ dependencies:
13
+ - !ruby/object:Gem::Dependency
14
+ name: test-unit
15
+ requirement: !ruby/object:Gem::Requirement
16
+ requirements:
17
+ - - "~>"
18
+ - !ruby/object:Gem::Version
19
+ version: '3.1'
20
+ type: :development
21
+ prerelease: false
22
+ version_requirements: !ruby/object:Gem::Requirement
23
+ requirements:
24
+ - - "~>"
25
+ - !ruby/object:Gem::Version
26
+ version: '3.1'
27
+ - !ruby/object:Gem::Dependency
28
+ name: rdoc
29
+ requirement: !ruby/object:Gem::Requirement
30
+ requirements:
31
+ - - "~>"
32
+ - !ruby/object:Gem::Version
33
+ version: '4.2'
34
+ type: :development
35
+ prerelease: false
36
+ version_requirements: !ruby/object:Gem::Requirement
37
+ requirements:
38
+ - - "~>"
39
+ - !ruby/object:Gem::Version
40
+ version: '4.2'
41
+ - !ruby/object:Gem::Dependency
42
+ name: bundler
43
+ requirement: !ruby/object:Gem::Requirement
44
+ requirements:
45
+ - - "~>"
46
+ - !ruby/object:Gem::Version
47
+ version: '1.11'
48
+ type: :development
49
+ prerelease: false
50
+ version_requirements: !ruby/object:Gem::Requirement
51
+ requirements:
52
+ - - "~>"
53
+ - !ruby/object:Gem::Version
54
+ version: '1.11'
55
+ - !ruby/object:Gem::Dependency
56
+ name: jeweler
57
+ requirement: !ruby/object:Gem::Requirement
58
+ requirements:
59
+ - - "~>"
60
+ - !ruby/object:Gem::Version
61
+ version: '2.0'
62
+ type: :development
63
+ prerelease: false
64
+ version_requirements: !ruby/object:Gem::Requirement
65
+ requirements:
66
+ - - "~>"
67
+ - !ruby/object:Gem::Version
68
+ version: '2.0'
69
+ - !ruby/object:Gem::Dependency
70
+ name: simplecov
71
+ requirement: !ruby/object:Gem::Requirement
72
+ requirements:
73
+ - - "~>"
74
+ - !ruby/object:Gem::Version
75
+ version: '0.11'
76
+ type: :development
77
+ prerelease: false
78
+ version_requirements: !ruby/object:Gem::Requirement
79
+ requirements:
80
+ - - "~>"
81
+ - !ruby/object:Gem::Version
82
+ version: '0.11'
83
+ - !ruby/object:Gem::Dependency
84
+ name: progressbar
85
+ requirement: !ruby/object:Gem::Requirement
86
+ requirements:
87
+ - - "~>"
88
+ - !ruby/object:Gem::Version
89
+ version: '0.21'
90
+ type: :development
91
+ prerelease: false
92
+ version_requirements: !ruby/object:Gem::Requirement
93
+ requirements:
94
+ - - "~>"
95
+ - !ruby/object:Gem::Version
96
+ version: '0.21'
97
+ - !ruby/object:Gem::Dependency
98
+ name: ruby-graphviz
99
+ requirement: !ruby/object:Gem::Requirement
100
+ requirements:
101
+ - - "~>"
102
+ - !ruby/object:Gem::Version
103
+ version: '1.2'
104
+ type: :development
105
+ prerelease: false
106
+ version_requirements: !ruby/object:Gem::Requirement
107
+ requirements:
108
+ - - "~>"
109
+ - !ruby/object:Gem::Version
110
+ version: '1.2'
111
+ - !ruby/object:Gem::Dependency
112
+ name: mageo
113
+ requirement: !ruby/object:Gem::Requirement
114
+ requirements:
115
+ - - "~>"
116
+ - !ruby/object:Gem::Version
117
+ version: '0.0'
118
+ type: :development
119
+ prerelease: false
120
+ version_requirements: !ruby/object:Gem::Requirement
121
+ requirements:
122
+ - - "~>"
123
+ - !ruby/object:Gem::Version
124
+ version: '0.0'
125
+ - !ruby/object:Gem::Dependency
126
+ name: malge
127
+ requirement: !ruby/object:Gem::Requirement
128
+ requirements:
129
+ - - "~>"
130
+ - !ruby/object:Gem::Version
131
+ version: '0.0'
132
+ type: :development
133
+ prerelease: false
134
+ version_requirements: !ruby/object:Gem::Requirement
135
+ requirements:
136
+ - - "~>"
137
+ - !ruby/object:Gem::Version
138
+ version: '0.0'
139
+ - !ruby/object:Gem::Dependency
140
+ name: crystalcell
141
+ requirement: !ruby/object:Gem::Requirement
142
+ requirements:
143
+ - - "~>"
144
+ - !ruby/object:Gem::Version
145
+ version: '0.0'
146
+ type: :development
147
+ prerelease: false
148
+ version_requirements: !ruby/object:Gem::Requirement
149
+ requirements:
150
+ - - "~>"
151
+ - !ruby/object:Gem::Version
152
+ version: '0.0'
153
+ - !ruby/object:Gem::Dependency
154
+ name: builtinextension
155
+ requirement: !ruby/object:Gem::Requirement
156
+ requirements:
157
+ - - "~>"
158
+ - !ruby/object:Gem::Version
159
+ version: '0.1'
160
+ type: :development
161
+ prerelease: false
162
+ version_requirements: !ruby/object:Gem::Requirement
163
+ requirements:
164
+ - - "~>"
165
+ - !ruby/object:Gem::Version
166
+ version: '0.1'
167
+ - !ruby/object:Gem::Dependency
168
+ name: maset
169
+ requirement: !ruby/object:Gem::Requirement
170
+ requirements:
171
+ - - "~>"
172
+ - !ruby/object:Gem::Version
173
+ version: '0.0'
174
+ type: :development
175
+ prerelease: false
176
+ version_requirements: !ruby/object:Gem::Requirement
177
+ requirements:
178
+ - - "~>"
179
+ - !ruby/object:Gem::Version
180
+ version: '0.0'
181
+ - !ruby/object:Gem::Dependency
182
+ name: comana
183
+ requirement: !ruby/object:Gem::Requirement
184
+ requirements:
185
+ - - "~>"
186
+ - !ruby/object:Gem::Version
187
+ version: '0.0'
188
+ type: :development
189
+ prerelease: false
190
+ version_requirements: !ruby/object:Gem::Requirement
191
+ requirements:
192
+ - - "~>"
193
+ - !ruby/object:Gem::Version
194
+ version: '0.0'
195
+ - !ruby/object:Gem::Dependency
196
+ name: gnuplot
197
+ requirement: !ruby/object:Gem::Requirement
198
+ requirements:
199
+ - - "~>"
200
+ - !ruby/object:Gem::Version
201
+ version: '2.6'
202
+ type: :development
203
+ prerelease: false
204
+ version_requirements: !ruby/object:Gem::Requirement
205
+ requirements:
206
+ - - "~>"
207
+ - !ruby/object:Gem::Version
208
+ version: '2.6'
209
+ - !ruby/object:Gem::Dependency
210
+ name: vasputils
211
+ requirement: !ruby/object:Gem::Requirement
212
+ requirements:
213
+ - - "~>"
214
+ - !ruby/object:Gem::Version
215
+ version: '0.1'
216
+ type: :development
217
+ prerelease: false
218
+ version_requirements: !ruby/object:Gem::Requirement
219
+ requirements:
220
+ - - "~>"
221
+ - !ruby/object:Gem::Version
222
+ version: '0.1'
223
+ description: This gem provide a site analysis for crystal cell.
224
+ email: ippei94da@gmail.com
225
+ executables:
226
+ - checkmodel
227
+ - collectcell
228
+ - fitframe
229
+ - occupiedpolyhedralsite
230
+ - occupiedscattersite
231
+ - site2poscar
232
+ - site2pov
233
+ - sitecombination
234
+ - sitemigration
235
+ - sitemigrationdistance
236
+ - siteoperation
237
+ - sitesingle
238
+ - siteuniq
239
+ - symidsite
240
+ - transitcell
241
+ extensions: []
242
+ extra_rdoc_files:
243
+ - LICENSE.txt
244
+ - README.rdoc
245
+ files:
246
+ - ".document"
247
+ - CHANGES
248
+ - Gemfile
249
+ - Gemfile.lock
250
+ - LICENSE.txt
251
+ - README.rdoc
252
+ - Rakefile
253
+ - VERSION
254
+ - bin/checkmodel
255
+ - bin/collectcell
256
+ - bin/fitframe
257
+ - bin/occupiedpolyhedralsite
258
+ - bin/occupiedscattersite
259
+ - bin/site2poscar
260
+ - bin/site2pov
261
+ - bin/sitecombination
262
+ - bin/sitemigration
263
+ - bin/sitemigrationdistance
264
+ - bin/siteoperation
265
+ - bin/sitesingle
266
+ - bin/siteuniq
267
+ - bin/symidsite
268
+ - bin/transitcell
269
+ - crysna.gemspec
270
+ - lib/crysna.rb
271
+ - lib/crysna/atom.rb
272
+ - lib/crysna/cell.rb
273
+ - lib/crysna/frameatom.rb
274
+ - lib/crysna/frameinterstitialcell.rb
275
+ - lib/crysna/interstitialatom.rb
276
+ - lib/crysna/modelstructure.rb
277
+ - lib/crysna/optionmanager.rb
278
+ - lib/crysna/site.rb
279
+ - lib/crysna/siteconfiguration.rb
280
+ - lib/crysna/sitenamelabeledcell.rb
281
+ - lib/crysna/siteoperation.rb
282
+ - lib/crysna/sitewithposition.rb
283
+ - lib/crysna/transitionfinder.rb
284
+ - lib/crysna/transitionfinder/cell.rb
285
+ - lib/crysna/transitionfinder/cellmanager.rb
286
+ - lib/crysna/transitionfinder/edge.rb
287
+ - test/.gitignore
288
+ - test/cell_orig/POSCAR
289
+ - test/cell_orig/model.yaml
290
+ - test/collectcells/.gitignore
291
+ - test/collectcells/model.yaml
292
+ - test/collectcells/nooutcar/minexpconfiguration.yaml
293
+ - test/collectcells/normal-higher/OUTCAR
294
+ - test/collectcells/normal-higher/minexpconfiguration.yaml
295
+ - test/collectcells/normal-lower/OUTCAR
296
+ - test/collectcells/normal-lower/minexpconfiguration.yaml
297
+ - test/collectcells/normal/OUTCAR
298
+ - test/collectcells/normal/minexpconfiguration.yaml
299
+ - test/collectcells/normalB/OUTCAR
300
+ - test/collectcells/normalB/minexpconfiguration.yaml
301
+ - test/collectcells/unfinished/OUTCAR
302
+ - test/collectcells/unfinished/minexpconfiguration.yaml
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+ - test/collectcells/unidentified/minexpconfiguration.yaml
305
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306
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+ - test/identifypolyhedralsites/.gitignore
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+ - test/identifypolyhedralsites/volumemismatch/fitmodelstructure.yaml
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+ - test/identifypolyhedralsites/volumemismatch/model.yaml
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+ - test/identifyscattersites/fitmodelstructure.yaml
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+ - test/identifyscattersites/identifyscattersites.yaml
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+ - test/identifyscattersites/model.yaml
330
+ - test/minexpconfiguration/.gitignore
331
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+ - test/minexpconfiguration/collective/AgI/siteoperations.yaml
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+ - test/minexpconfiguration/collective/AgI/sitesingle.yaml
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+ - test/minexpconfiguration/normal/siteoperations.yaml
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+ - test/minexpconfiguration/unidentified/identifysites.yaml
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+ - test/minexpconfiguration/unidentified/siteoperations.yaml
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+ - test/sitecombination/initsites.yaml
341
+ - test/sitecombination/initsites_test2.yaml
342
+ - test/sitecombination/sitecombination.yaml
343
+ - test/siteconfiguration/elements-sitenames.yaml
344
+ - test/siteconfiguration/latticeaxes.yaml
345
+ - test/siteconfiguration/sitenames-coordinates.yaml
346
+ - test/sitemigrationsdistance/model.yaml
347
+ - test/siteoperations/.gitignore
348
+ - test/siteoperations/model.yaml
349
+ - test/siteoperations/symmetryoperations.yaml
350
+ - test/sitesingle/.gitignore
351
+ - test/sitesingle/sitecombination.yaml
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+ - test/siteuniq/minexpconfiguration.yaml
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+ - test/siteuniq/siteuniq.yaml
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+ - test/test_atom.rb
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+ - test/test_cell.rb
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+ - test/test_commands.rb
357
+ - test/test_crystana.rb
358
+ - test/test_frameatom.rb
359
+ - test/test_frameinterstitialcell.rb
360
+ - test/test_interstitialatom.rb
361
+ - test/test_modelstructure.rb
362
+ - test/test_optionmanager.rb
363
+ - test/test_site.rb
364
+ - test/test_siteconfiguration.rb
365
+ - test/test_sitenamelabeledcell.rb
366
+ - test/test_siteoperation.rb
367
+ - test/test_sitewithposition.rb
368
+ - test/test_transitionfinder.rb
369
+ - test/transitcell/.gitignore
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+ - test/transitcell/collectcells.yaml
371
+ - test/transitcell/sitemigrations.yaml
372
+ - test/transitcell/siteoperations.yaml
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+ - test/transitcell/transitcell.log
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+ - test/transitionfinder/collectcells.yaml
375
+ - test/transitionfinder/sitemigrations.yaml
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+ - test/transitionfinder/siteoperations.yaml
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+ - test/transitionfinder/test_cell.rb
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+ - test/transitionfinder/test_cellmanager.rb
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+ - test/transitionfinder/test_edge.rb
380
+ - test/uniquesitesgenerator/elements-sitenames.yaml
381
+ - test/uniquesitesgenerator/siteoperations.yaml
382
+ homepage: http://github.com/ippei94da/crysna
383
+ licenses:
384
+ - MIT
385
+ metadata: {}
386
+ post_install_message:
387
+ rdoc_options: []
388
+ require_paths:
389
+ - lib
390
+ required_ruby_version: !ruby/object:Gem::Requirement
391
+ requirements:
392
+ - - ">="
393
+ - !ruby/object:Gem::Version
394
+ version: '0'
395
+ required_rubygems_version: !ruby/object:Gem::Requirement
396
+ requirements:
397
+ - - ">="
398
+ - !ruby/object:Gem::Version
399
+ version: '0'
400
+ requirements: []
401
+ rubyforge_project:
402
+ rubygems_version: 2.5.1
403
+ signing_key:
404
+ specification_version: 4
405
+ summary: CRYstal Site aNAlyzser.
406
+ test_files: []