vasputils 0.0.0

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Files changed (209) hide show
  1. data/.document +5 -0
  2. data/Gemfile +18 -0
  3. data/LICENSE.txt +20 -0
  4. data/README.rdoc +19 -0
  5. data/Rakefile +54 -0
  6. data/VERSION +1 -0
  7. data/bin/addVolumeToten.rb +19 -0
  8. data/bin/latticeconstants +14 -0
  9. data/bin/lsvaspdir +60 -0
  10. data/bin/lsvaspseries +95 -0
  11. data/bin/repeatvasp +47 -0
  12. data/bin/symposcar +154 -0
  13. data/lib/vasputils/calcinspector.rb +24 -0
  14. data/lib/vasputils/calcrepeater.rb +27 -0
  15. data/lib/vasputils/calcseries.rb +98 -0
  16. data/lib/vasputils/incar.rb +55 -0
  17. data/lib/vasputils/kpoints.rb +41 -0
  18. data/lib/vasputils/outcar.rb +59 -0
  19. data/lib/vasputils/poscar.rb +168 -0
  20. data/lib/vasputils/potcar.rb +18 -0
  21. data/lib/vasputils/vaspdir.rb +278 -0
  22. data/lib/vasputils.rb +0 -0
  23. data/test/calcseries/dup_finished/try00/CONTCAR +17 -0
  24. data/test/calcseries/dup_finished/try00/INCAR +28 -0
  25. data/test/calcseries/dup_finished/try00/KPOINTS +6 -0
  26. data/test/calcseries/dup_finished/try00/OUTCAR +28 -0
  27. data/test/calcseries/dup_finished/try00/POSCAR +12 -0
  28. data/test/calcseries/dup_finished/try00/POTCAR +2 -0
  29. data/test/calcseries/dup_finished/try00/lock +0 -0
  30. data/test/calcseries/dup_finished/try01/CONTCAR +17 -0
  31. data/test/calcseries/dup_finished/try01/INCAR +28 -0
  32. data/test/calcseries/dup_finished/try01/KPOINTS +6 -0
  33. data/test/calcseries/dup_finished/try01/OUTCAR +28 -0
  34. data/test/calcseries/dup_finished/try01/POSCAR +12 -0
  35. data/test/calcseries/dup_finished/try01/POTCAR +2 -0
  36. data/test/calcseries/dup_finished/try01/lock +0 -0
  37. data/test/calcseries/normal_finished/try00/CONTCAR +17 -0
  38. data/test/calcseries/normal_finished/try00/INCAR +28 -0
  39. data/test/calcseries/normal_finished/try00/KPOINTS +6 -0
  40. data/test/calcseries/normal_finished/try00/OUTCAR +40 -0
  41. data/test/calcseries/normal_finished/try00/POSCAR +12 -0
  42. data/test/calcseries/normal_finished/try00/POTCAR +2 -0
  43. data/test/calcseries/normal_finished/try00/lock +0 -0
  44. data/test/calcseries/normal_finished/try01/CONTCAR +17 -0
  45. data/test/calcseries/normal_finished/try01/INCAR +28 -0
  46. data/test/calcseries/normal_finished/try01/KPOINTS +6 -0
  47. data/test/calcseries/normal_finished/try01/OUTCAR +33 -0
  48. data/test/calcseries/normal_finished/try01/POSCAR +12 -0
  49. data/test/calcseries/normal_finished/try01/POTCAR +2 -0
  50. data/test/calcseries/normal_finished/try01/lock +0 -0
  51. data/test/calcseries/not_finished/try00/CONTCAR +17 -0
  52. data/test/calcseries/not_finished/try00/INCAR +28 -0
  53. data/test/calcseries/not_finished/try00/KPOINTS +6 -0
  54. data/test/calcseries/not_finished/try00/OUTCAR +38 -0
  55. data/test/calcseries/not_finished/try00/POSCAR +12 -0
  56. data/test/calcseries/not_finished/try00/POTCAR +2 -0
  57. data/test/calcseries/not_finished/try00/lock +0 -0
  58. data/test/helper.rb +17 -0
  59. data/test/incar/INCAR.00 +35 -0
  60. data/test/incar/INCAR.01 +28 -0
  61. data/test/kpoints/g123-456 +6 -0
  62. data/test/kpoints/m123-456 +6 -0
  63. data/test/outcar/01-03-INT.OUTCAR +619 -0
  64. data/test/outcar/01-13-FIN.OUTCAR +1436 -0
  65. data/test/outcar/02-05-FIN.OUTCAR +2025 -0
  66. data/test/outcar/03-05-FIN.OUTCAR +2602 -0
  67. data/test/outcar/10-01-FIN.OUTCAR +437 -0
  68. data/test/poscar/NOT_POSCAR +0 -0
  69. data/test/poscar/POSCAR.00 +10 -0
  70. data/test/poscar/POSCAR.01 +12 -0
  71. data/test/poscarparser/POSCAR.00 +10 -0
  72. data/test/poscarparser/POSCAR.01 +12 -0
  73. data/test/potcar/POTCAR +5279 -0
  74. data/test/potcar/POTCAR.allElement +165 -0
  75. data/test/potcar/POTCAR.dummy +3 -0
  76. data/test/repeatVasp/Iter2-Nsw2.00/INCAR +35 -0
  77. data/test/repeatVasp/Iter2-Nsw2.00/KPOINTS +6 -0
  78. data/test/repeatVasp/Iter2-Nsw2.00/POSCAR +12 -0
  79. data/test/repeatVasp/Iter2-Nsw2.00/POTCAR +3151 -0
  80. data/test/repeatVasp/test.sh +3 -0
  81. data/test/test_calcinspector.rb +53 -0
  82. data/test/test_calcrepeater.rb +69 -0
  83. data/test/test_calcseries.rb +77 -0
  84. data/test/test_incar.rb +126 -0
  85. data/test/test_kpoints.rb +110 -0
  86. data/test/test_outcar.rb +162 -0
  87. data/test/test_poscar.rb +209 -0
  88. data/test/test_potcar.rb +65 -0
  89. data/test/test_vaspdir.rb +253 -0
  90. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  91. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +27 -0
  92. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  93. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  94. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  95. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  96. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
  97. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  98. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +28 -0
  99. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  100. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  101. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  102. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  103. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
  104. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  105. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +28 -0
  106. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  107. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  108. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  109. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  110. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
  111. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +17 -0
  112. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +28 -0
  113. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +6 -0
  114. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +1436 -0
  115. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +12 -0
  116. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +3151 -0
  117. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
  118. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  119. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +28 -0
  120. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  121. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  122. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  123. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  124. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
  125. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  126. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +28 -0
  127. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  128. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  129. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  130. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  131. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
  132. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  133. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +28 -0
  134. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  135. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  136. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  137. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  138. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
  139. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +17 -0
  140. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +28 -0
  141. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +6 -0
  142. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +2025 -0
  143. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +12 -0
  144. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +3151 -0
  145. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
  146. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
  147. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +28 -0
  148. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +6 -0
  149. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +619 -0
  150. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +12 -0
  151. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +3151 -0
  152. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
  153. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  154. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +28 -0
  155. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  156. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  157. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  158. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  159. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
  160. data/test/vaspdir/PI/INCAR +28 -0
  161. data/test/vaspdir/PI/KPOINTS +5 -0
  162. data/test/vaspdir/PI/PI12345 +0 -0
  163. data/test/vaspdir/PI/POSCAR +57 -0
  164. data/test/vaspdir/PI/POTCAR +698 -0
  165. data/test/vaspdir/lack-INCAR/KPOINTS +5 -0
  166. data/test/vaspdir/lack-INCAR/POSCAR +57 -0
  167. data/test/vaspdir/lack-INCAR/POTCAR +698 -0
  168. data/test/vaspdir/lack-KPOINTS/INCAR +28 -0
  169. data/test/vaspdir/lack-KPOINTS/POSCAR +57 -0
  170. data/test/vaspdir/lack-KPOINTS/POTCAR +698 -0
  171. data/test/vaspdir/lack-POSCAR/INCAR +28 -0
  172. data/test/vaspdir/lack-POSCAR/KPOINTS +5 -0
  173. data/test/vaspdir/lack-POSCAR/POTCAR +698 -0
  174. data/test/vaspdir/lack-POTCAR/INCAR +28 -0
  175. data/test/vaspdir/lack-POTCAR/KPOINTS +5 -0
  176. data/test/vaspdir/lack-POTCAR/POSCAR +57 -0
  177. data/test/vaspdir/lock/INCAR +28 -0
  178. data/test/vaspdir/lock/KPOINTS +5 -0
  179. data/test/vaspdir/lock/POSCAR +57 -0
  180. data/test/vaspdir/lock/POTCAR +698 -0
  181. data/test/vaspdir/lock/lock +0 -0
  182. data/test/vaspdir/lock-PI/INCAR +28 -0
  183. data/test/vaspdir/lock-PI/KPOINTS +5 -0
  184. data/test/vaspdir/lock-PI/PI12345 +0 -0
  185. data/test/vaspdir/lock-PI/POSCAR +57 -0
  186. data/test/vaspdir/lock-PI/POTCAR +698 -0
  187. data/test/vaspdir/lock-PI/lock +0 -0
  188. data/test/vaspdir/next-try00/CONTCAR +17 -0
  189. data/test/vaspdir/next-try00/INCAR +28 -0
  190. data/test/vaspdir/next-try00/KPOINTS +6 -0
  191. data/test/vaspdir/next-try00/OUTCAR +2025 -0
  192. data/test/vaspdir/next-try00/POSCAR +12 -0
  193. data/test/vaspdir/next-try00/POTCAR +3151 -0
  194. data/test/vaspdir/next-try00/lock +0 -0
  195. data/test/vaspdir/not-yet-ISIF2/INCAR +28 -0
  196. data/test/vaspdir/not-yet-ISIF2/KPOINTS +5 -0
  197. data/test/vaspdir/not-yet-ISIF2/PI17489 +2 -0
  198. data/test/vaspdir/not-yet-ISIF2/PI17736 +2 -0
  199. data/test/vaspdir/not-yet-ISIF2/PI1858 +2 -0
  200. data/test/vaspdir/not-yet-ISIF2/PI1866 +2 -0
  201. data/test/vaspdir/not-yet-ISIF2/PI2059 +2 -0
  202. data/test/vaspdir/not-yet-ISIF2/POSCAR +57 -0
  203. data/test/vaspdir/not-yet-ISIF2/POTCAR +698 -0
  204. data/test/vaspdir/not-yet-ISIF3/INCAR +28 -0
  205. data/test/vaspdir/not-yet-ISIF3/KPOINTS +5 -0
  206. data/test/vaspdir/not-yet-ISIF3/POSCAR +57 -0
  207. data/test/vaspdir/not-yet-ISIF3/POTCAR +698 -0
  208. data/vasputils.gemspec +272 -0
  209. metadata +409 -0
data/vasputils.gemspec ADDED
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+ # Generated by jeweler
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+ # DO NOT EDIT THIS FILE DIRECTLY
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+ # Instead, edit Jeweler::Tasks in Rakefile, and run 'rake gemspec'
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+ # -*- encoding: utf-8 -*-
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+
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+ Gem::Specification.new do |s|
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+ s.name = "vasputils"
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+ s.version = "0.0.0"
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+
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+ s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
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+ s.authors = ["ippei94da"]
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+ s.date = "2012-04-04"
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+ s.description = "This gem provides parsers for some VASP input and output files.\n This will provide support command for computations."
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+ s.email = "ippei94da@gmail.com"
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+ s.executables = ["addVolumeToten.rb", "latticeconstants", "lsvaspdir", "lsvaspseries", "repeatvasp", "symposcar"]
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+ s.extra_rdoc_files = [
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+ "LICENSE.txt",
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+ "README.rdoc"
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+ ]
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+ s.files = [
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+ ".document",
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+ "Gemfile",
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+ "LICENSE.txt",
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+ "README.rdoc",
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+ "Rakefile",
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+ "VERSION",
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+ "bin/addVolumeToten.rb",
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+ "bin/latticeconstants",
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+ "bin/lsvaspdir",
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+ "bin/lsvaspseries",
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+ "bin/repeatvasp",
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+ "bin/symposcar",
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+ "lib/vasputils.rb",
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+ "lib/vasputils/calcinspector.rb",
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+ "lib/vasputils/calcrepeater.rb",
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+ "lib/vasputils/calcseries.rb",
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+ "lib/vasputils/incar.rb",
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+ "lib/vasputils/kpoints.rb",
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+ "lib/vasputils/outcar.rb",
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+ "lib/vasputils/poscar.rb",
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+ "lib/vasputils/potcar.rb",
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+ "lib/vasputils/vaspdir.rb",
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+ "test/calcseries/dup_finished/try00/CONTCAR",
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+ "test/calcseries/dup_finished/try00/INCAR",
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+ "test/calcseries/dup_finished/try00/KPOINTS",
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+ "test/calcseries/dup_finished/try00/OUTCAR",
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+ "test/calcseries/dup_finished/try00/POSCAR",
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+ "test/calcseries/dup_finished/try00/POTCAR",
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+ "test/calcseries/dup_finished/try00/lock",
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+ "test/calcseries/dup_finished/try01/CONTCAR",
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+ "test/calcseries/dup_finished/try01/INCAR",
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+ "test/calcseries/dup_finished/try01/KPOINTS",
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+ "test/calcseries/dup_finished/try01/OUTCAR",
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+ "test/calcseries/dup_finished/try01/POSCAR",
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+ "test/calcseries/dup_finished/try01/POTCAR",
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+ "test/calcseries/dup_finished/try01/lock",
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+ "test/calcseries/normal_finished/try00/CONTCAR",
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+ "test/calcseries/normal_finished/try00/INCAR",
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+ "test/calcseries/normal_finished/try00/KPOINTS",
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+ "test/calcseries/normal_finished/try00/OUTCAR",
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+ "test/calcseries/normal_finished/try00/POSCAR",
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+ "test/calcseries/normal_finished/try00/POTCAR",
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+ "test/calcseries/normal_finished/try00/lock",
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+ "test/calcseries/normal_finished/try01/CONTCAR",
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+ "test/calcseries/normal_finished/try01/INCAR",
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+ "test/calcseries/normal_finished/try01/KPOINTS",
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+ "test/calcseries/normal_finished/try01/OUTCAR",
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+ "test/calcseries/normal_finished/try01/POSCAR",
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+ "test/calcseries/normal_finished/try01/POTCAR",
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+ "test/calcseries/normal_finished/try01/lock",
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+ "test/calcseries/not_finished/try00/CONTCAR",
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+ "test/calcseries/not_finished/try00/INCAR",
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+ "test/calcseries/not_finished/try00/KPOINTS",
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+ "test/calcseries/not_finished/try00/OUTCAR",
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+ "test/calcseries/not_finished/try00/POSCAR",
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+ "test/calcseries/not_finished/try00/POTCAR",
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+ "test/calcseries/not_finished/try00/lock",
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+ "test/helper.rb",
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+ "test/incar/INCAR.00",
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+ "test/incar/INCAR.01",
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+ "test/kpoints/g123-456",
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+ "test/kpoints/m123-456",
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+ "test/outcar/01-03-INT.OUTCAR",
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+ "test/outcar/01-13-FIN.OUTCAR",
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+ "test/outcar/02-05-FIN.OUTCAR",
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+ "test/outcar/03-05-FIN.OUTCAR",
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+ "test/outcar/10-01-FIN.OUTCAR",
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+ "test/poscar/NOT_POSCAR",
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+ "test/poscar/POSCAR.00",
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+ "test/poscar/POSCAR.01",
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+ "test/poscarparser/POSCAR.00",
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+ "test/poscarparser/POSCAR.01",
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+ "test/potcar/POTCAR",
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+ "test/potcar/POTCAR.allElement",
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+ "test/potcar/POTCAR.dummy",
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+ "test/repeatVasp/Iter2-Nsw2.00/INCAR",
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+ "test/repeatVasp/Iter2-Nsw2.00/KPOINTS",
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+ "test/repeatVasp/Iter2-Nsw2.00/POSCAR",
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+ "test/repeatVasp/Iter2-Nsw2.00/POTCAR",
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+ "test/repeatVasp/test.sh",
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+ "test/test_calcinspector.rb",
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+ "test/test_calcrepeater.rb",
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+ "test/test_calcseries.rb",
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+ "test/test_incar.rb",
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+ "test/test_kpoints.rb",
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+ "test/test_outcar.rb",
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+ "test/test_poscar.rb",
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+ "test/test_potcar.rb",
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+ "test/test_vaspdir.rb",
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+ "test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR",
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+ "test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR",
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+ "test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS",
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+ "test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR",
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+ "test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR",
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+ "test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR",
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+ "test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock",
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+ "test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR",
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+ "test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR",
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+ "test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS",
120
+ "test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR",
121
+ "test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR",
122
+ "test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR",
123
+ "test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock",
124
+ "test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR",
125
+ "test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR",
126
+ "test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS",
127
+ "test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR",
128
+ "test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR",
129
+ "test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR",
130
+ "test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock",
131
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR",
132
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR",
133
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS",
134
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR",
135
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR",
136
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR",
137
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock",
138
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR",
139
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR",
140
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS",
141
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR",
142
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR",
143
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR",
144
+ "test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock",
145
+ "test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR",
146
+ "test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR",
147
+ "test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS",
148
+ "test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR",
149
+ "test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR",
150
+ "test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR",
151
+ "test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock",
152
+ "test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR",
153
+ "test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR",
154
+ "test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS",
155
+ "test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR",
156
+ "test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR",
157
+ "test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR",
158
+ "test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock",
159
+ "test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR",
160
+ "test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR",
161
+ "test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS",
162
+ "test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR",
163
+ "test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR",
164
+ "test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR",
165
+ "test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock",
166
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR",
167
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR",
168
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS",
169
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR",
170
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR",
171
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR",
172
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock",
173
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR",
174
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR",
175
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS",
176
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR",
177
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR",
178
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR",
179
+ "test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock",
180
+ "test/vaspdir/PI/INCAR",
181
+ "test/vaspdir/PI/KPOINTS",
182
+ "test/vaspdir/PI/PI12345",
183
+ "test/vaspdir/PI/POSCAR",
184
+ "test/vaspdir/PI/POTCAR",
185
+ "test/vaspdir/lack-INCAR/KPOINTS",
186
+ "test/vaspdir/lack-INCAR/POSCAR",
187
+ "test/vaspdir/lack-INCAR/POTCAR",
188
+ "test/vaspdir/lack-KPOINTS/INCAR",
189
+ "test/vaspdir/lack-KPOINTS/POSCAR",
190
+ "test/vaspdir/lack-KPOINTS/POTCAR",
191
+ "test/vaspdir/lack-POSCAR/INCAR",
192
+ "test/vaspdir/lack-POSCAR/KPOINTS",
193
+ "test/vaspdir/lack-POSCAR/POTCAR",
194
+ "test/vaspdir/lack-POTCAR/INCAR",
195
+ "test/vaspdir/lack-POTCAR/KPOINTS",
196
+ "test/vaspdir/lack-POTCAR/POSCAR",
197
+ "test/vaspdir/lock-PI/INCAR",
198
+ "test/vaspdir/lock-PI/KPOINTS",
199
+ "test/vaspdir/lock-PI/PI12345",
200
+ "test/vaspdir/lock-PI/POSCAR",
201
+ "test/vaspdir/lock-PI/POTCAR",
202
+ "test/vaspdir/lock-PI/lock",
203
+ "test/vaspdir/lock/INCAR",
204
+ "test/vaspdir/lock/KPOINTS",
205
+ "test/vaspdir/lock/POSCAR",
206
+ "test/vaspdir/lock/POTCAR",
207
+ "test/vaspdir/lock/lock",
208
+ "test/vaspdir/next-try00/CONTCAR",
209
+ "test/vaspdir/next-try00/INCAR",
210
+ "test/vaspdir/next-try00/KPOINTS",
211
+ "test/vaspdir/next-try00/OUTCAR",
212
+ "test/vaspdir/next-try00/POSCAR",
213
+ "test/vaspdir/next-try00/POTCAR",
214
+ "test/vaspdir/next-try00/lock",
215
+ "test/vaspdir/not-yet-ISIF2/INCAR",
216
+ "test/vaspdir/not-yet-ISIF2/KPOINTS",
217
+ "test/vaspdir/not-yet-ISIF2/PI17489",
218
+ "test/vaspdir/not-yet-ISIF2/PI17736",
219
+ "test/vaspdir/not-yet-ISIF2/PI1858",
220
+ "test/vaspdir/not-yet-ISIF2/PI1866",
221
+ "test/vaspdir/not-yet-ISIF2/PI2059",
222
+ "test/vaspdir/not-yet-ISIF2/POSCAR",
223
+ "test/vaspdir/not-yet-ISIF2/POTCAR",
224
+ "test/vaspdir/not-yet-ISIF3/INCAR",
225
+ "test/vaspdir/not-yet-ISIF3/KPOINTS",
226
+ "test/vaspdir/not-yet-ISIF3/POSCAR",
227
+ "test/vaspdir/not-yet-ISIF3/POTCAR",
228
+ "vasputils.gemspec"
229
+ ]
230
+ s.homepage = "http://github.com/ippei94da/vasputils"
231
+ s.licenses = ["MIT"]
232
+ s.require_paths = ["lib"]
233
+ s.rubygems_version = "1.8.21"
234
+ s.summary = "Utilities for VASP, first-principles calculation code."
235
+
236
+ if s.respond_to? :specification_version then
237
+ s.specification_version = 3
238
+
239
+ if Gem::Version.new(Gem::VERSION) >= Gem::Version.new('1.2.0') then
240
+ s.add_development_dependency(%q<rdoc>, ["~> 3.12"])
241
+ s.add_development_dependency(%q<bundler>, ["~> 1.1.3"])
242
+ s.add_development_dependency(%q<jeweler>, ["~> 1.8.3"])
243
+ s.add_development_dependency(%q<simplecov>, [">= 0"])
244
+ s.add_development_dependency(%q<crystalcell>, [">= 0.0.0"])
245
+ s.add_development_dependency(%q<mageo>, [">= 0.0.0"])
246
+ s.add_development_dependency(%q<malge>, [">= 0.0.1"])
247
+ s.add_development_dependency(%q<maset>, [">= 0.0.0"])
248
+ s.add_development_dependency(%q<builtinextension>, [">= 0.0.3"])
249
+ else
250
+ s.add_dependency(%q<rdoc>, ["~> 3.12"])
251
+ s.add_dependency(%q<bundler>, ["~> 1.1.3"])
252
+ s.add_dependency(%q<jeweler>, ["~> 1.8.3"])
253
+ s.add_dependency(%q<simplecov>, [">= 0"])
254
+ s.add_dependency(%q<crystalcell>, [">= 0.0.0"])
255
+ s.add_dependency(%q<mageo>, [">= 0.0.0"])
256
+ s.add_dependency(%q<malge>, [">= 0.0.1"])
257
+ s.add_dependency(%q<maset>, [">= 0.0.0"])
258
+ s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
259
+ end
260
+ else
261
+ s.add_dependency(%q<rdoc>, ["~> 3.12"])
262
+ s.add_dependency(%q<bundler>, ["~> 1.1.3"])
263
+ s.add_dependency(%q<jeweler>, ["~> 1.8.3"])
264
+ s.add_dependency(%q<simplecov>, [">= 0"])
265
+ s.add_dependency(%q<crystalcell>, [">= 0.0.0"])
266
+ s.add_dependency(%q<mageo>, [">= 0.0.0"])
267
+ s.add_dependency(%q<malge>, [">= 0.0.1"])
268
+ s.add_dependency(%q<maset>, [">= 0.0.0"])
269
+ s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
270
+ end
271
+ end
272
+
metadata ADDED
@@ -0,0 +1,409 @@
1
+ --- !ruby/object:Gem::Specification
2
+ name: vasputils
3
+ version: !ruby/object:Gem::Version
4
+ version: 0.0.0
5
+ prerelease:
6
+ platform: ruby
7
+ authors:
8
+ - ippei94da
9
+ autorequire:
10
+ bindir: bin
11
+ cert_chain: []
12
+ date: 2012-04-04 00:00:00.000000000 Z
13
+ dependencies:
14
+ - !ruby/object:Gem::Dependency
15
+ name: rdoc
16
+ requirement: !ruby/object:Gem::Requirement
17
+ none: false
18
+ requirements:
19
+ - - ~>
20
+ - !ruby/object:Gem::Version
21
+ version: '3.12'
22
+ type: :development
23
+ prerelease: false
24
+ version_requirements: !ruby/object:Gem::Requirement
25
+ none: false
26
+ requirements:
27
+ - - ~>
28
+ - !ruby/object:Gem::Version
29
+ version: '3.12'
30
+ - !ruby/object:Gem::Dependency
31
+ name: bundler
32
+ requirement: !ruby/object:Gem::Requirement
33
+ none: false
34
+ requirements:
35
+ - - ~>
36
+ - !ruby/object:Gem::Version
37
+ version: 1.1.3
38
+ type: :development
39
+ prerelease: false
40
+ version_requirements: !ruby/object:Gem::Requirement
41
+ none: false
42
+ requirements:
43
+ - - ~>
44
+ - !ruby/object:Gem::Version
45
+ version: 1.1.3
46
+ - !ruby/object:Gem::Dependency
47
+ name: jeweler
48
+ requirement: !ruby/object:Gem::Requirement
49
+ none: false
50
+ requirements:
51
+ - - ~>
52
+ - !ruby/object:Gem::Version
53
+ version: 1.8.3
54
+ type: :development
55
+ prerelease: false
56
+ version_requirements: !ruby/object:Gem::Requirement
57
+ none: false
58
+ requirements:
59
+ - - ~>
60
+ - !ruby/object:Gem::Version
61
+ version: 1.8.3
62
+ - !ruby/object:Gem::Dependency
63
+ name: simplecov
64
+ requirement: !ruby/object:Gem::Requirement
65
+ none: false
66
+ requirements:
67
+ - - ! '>='
68
+ - !ruby/object:Gem::Version
69
+ version: '0'
70
+ type: :development
71
+ prerelease: false
72
+ version_requirements: !ruby/object:Gem::Requirement
73
+ none: false
74
+ requirements:
75
+ - - ! '>='
76
+ - !ruby/object:Gem::Version
77
+ version: '0'
78
+ - !ruby/object:Gem::Dependency
79
+ name: crystalcell
80
+ requirement: !ruby/object:Gem::Requirement
81
+ none: false
82
+ requirements:
83
+ - - ! '>='
84
+ - !ruby/object:Gem::Version
85
+ version: 0.0.0
86
+ type: :development
87
+ prerelease: false
88
+ version_requirements: !ruby/object:Gem::Requirement
89
+ none: false
90
+ requirements:
91
+ - - ! '>='
92
+ - !ruby/object:Gem::Version
93
+ version: 0.0.0
94
+ - !ruby/object:Gem::Dependency
95
+ name: mageo
96
+ requirement: !ruby/object:Gem::Requirement
97
+ none: false
98
+ requirements:
99
+ - - ! '>='
100
+ - !ruby/object:Gem::Version
101
+ version: 0.0.0
102
+ type: :development
103
+ prerelease: false
104
+ version_requirements: !ruby/object:Gem::Requirement
105
+ none: false
106
+ requirements:
107
+ - - ! '>='
108
+ - !ruby/object:Gem::Version
109
+ version: 0.0.0
110
+ - !ruby/object:Gem::Dependency
111
+ name: malge
112
+ requirement: !ruby/object:Gem::Requirement
113
+ none: false
114
+ requirements:
115
+ - - ! '>='
116
+ - !ruby/object:Gem::Version
117
+ version: 0.0.1
118
+ type: :development
119
+ prerelease: false
120
+ version_requirements: !ruby/object:Gem::Requirement
121
+ none: false
122
+ requirements:
123
+ - - ! '>='
124
+ - !ruby/object:Gem::Version
125
+ version: 0.0.1
126
+ - !ruby/object:Gem::Dependency
127
+ name: maset
128
+ requirement: !ruby/object:Gem::Requirement
129
+ none: false
130
+ requirements:
131
+ - - ! '>='
132
+ - !ruby/object:Gem::Version
133
+ version: 0.0.0
134
+ type: :development
135
+ prerelease: false
136
+ version_requirements: !ruby/object:Gem::Requirement
137
+ none: false
138
+ requirements:
139
+ - - ! '>='
140
+ - !ruby/object:Gem::Version
141
+ version: 0.0.0
142
+ - !ruby/object:Gem::Dependency
143
+ name: builtinextension
144
+ requirement: !ruby/object:Gem::Requirement
145
+ none: false
146
+ requirements:
147
+ - - ! '>='
148
+ - !ruby/object:Gem::Version
149
+ version: 0.0.3
150
+ type: :development
151
+ prerelease: false
152
+ version_requirements: !ruby/object:Gem::Requirement
153
+ none: false
154
+ requirements:
155
+ - - ! '>='
156
+ - !ruby/object:Gem::Version
157
+ version: 0.0.3
158
+ description: ! "This gem provides parsers for some VASP input and output files.\n
159
+ \ This will provide support command for computations."
160
+ email: ippei94da@gmail.com
161
+ executables:
162
+ - addVolumeToten.rb
163
+ - latticeconstants
164
+ - lsvaspdir
165
+ - lsvaspseries
166
+ - repeatvasp
167
+ - symposcar
168
+ extensions: []
169
+ extra_rdoc_files:
170
+ - LICENSE.txt
171
+ - README.rdoc
172
+ files:
173
+ - .document
174
+ - Gemfile
175
+ - LICENSE.txt
176
+ - README.rdoc
177
+ - Rakefile
178
+ - VERSION
179
+ - bin/addVolumeToten.rb
180
+ - bin/latticeconstants
181
+ - bin/lsvaspdir
182
+ - bin/lsvaspseries
183
+ - bin/repeatvasp
184
+ - bin/symposcar
185
+ - lib/vasputils.rb
186
+ - lib/vasputils/calcinspector.rb
187
+ - lib/vasputils/calcrepeater.rb
188
+ - lib/vasputils/calcseries.rb
189
+ - lib/vasputils/incar.rb
190
+ - lib/vasputils/kpoints.rb
191
+ - lib/vasputils/outcar.rb
192
+ - lib/vasputils/poscar.rb
193
+ - lib/vasputils/potcar.rb
194
+ - lib/vasputils/vaspdir.rb
195
+ - test/calcseries/dup_finished/try00/CONTCAR
196
+ - test/calcseries/dup_finished/try00/INCAR
197
+ - test/calcseries/dup_finished/try00/KPOINTS
198
+ - test/calcseries/dup_finished/try00/OUTCAR
199
+ - test/calcseries/dup_finished/try00/POSCAR
200
+ - test/calcseries/dup_finished/try00/POTCAR
201
+ - test/calcseries/dup_finished/try00/lock
202
+ - test/calcseries/dup_finished/try01/CONTCAR
203
+ - test/calcseries/dup_finished/try01/INCAR
204
+ - test/calcseries/dup_finished/try01/KPOINTS
205
+ - test/calcseries/dup_finished/try01/OUTCAR
206
+ - test/calcseries/dup_finished/try01/POSCAR
207
+ - test/calcseries/dup_finished/try01/POTCAR
208
+ - test/calcseries/dup_finished/try01/lock
209
+ - test/calcseries/normal_finished/try00/CONTCAR
210
+ - test/calcseries/normal_finished/try00/INCAR
211
+ - test/calcseries/normal_finished/try00/KPOINTS
212
+ - test/calcseries/normal_finished/try00/OUTCAR
213
+ - test/calcseries/normal_finished/try00/POSCAR
214
+ - test/calcseries/normal_finished/try00/POTCAR
215
+ - test/calcseries/normal_finished/try00/lock
216
+ - test/calcseries/normal_finished/try01/CONTCAR
217
+ - test/calcseries/normal_finished/try01/INCAR
218
+ - test/calcseries/normal_finished/try01/KPOINTS
219
+ - test/calcseries/normal_finished/try01/OUTCAR
220
+ - test/calcseries/normal_finished/try01/POSCAR
221
+ - test/calcseries/normal_finished/try01/POTCAR
222
+ - test/calcseries/normal_finished/try01/lock
223
+ - test/calcseries/not_finished/try00/CONTCAR
224
+ - test/calcseries/not_finished/try00/INCAR
225
+ - test/calcseries/not_finished/try00/KPOINTS
226
+ - test/calcseries/not_finished/try00/OUTCAR
227
+ - test/calcseries/not_finished/try00/POSCAR
228
+ - test/calcseries/not_finished/try00/POTCAR
229
+ - test/calcseries/not_finished/try00/lock
230
+ - test/helper.rb
231
+ - test/incar/INCAR.00
232
+ - test/incar/INCAR.01
233
+ - test/kpoints/g123-456
234
+ - test/kpoints/m123-456
235
+ - test/outcar/01-03-INT.OUTCAR
236
+ - test/outcar/01-13-FIN.OUTCAR
237
+ - test/outcar/02-05-FIN.OUTCAR
238
+ - test/outcar/03-05-FIN.OUTCAR
239
+ - test/outcar/10-01-FIN.OUTCAR
240
+ - test/poscar/NOT_POSCAR
241
+ - test/poscar/POSCAR.00
242
+ - test/poscar/POSCAR.01
243
+ - test/poscarparser/POSCAR.00
244
+ - test/poscarparser/POSCAR.01
245
+ - test/potcar/POTCAR
246
+ - test/potcar/POTCAR.allElement
247
+ - test/potcar/POTCAR.dummy
248
+ - test/repeatVasp/Iter2-Nsw2.00/INCAR
249
+ - test/repeatVasp/Iter2-Nsw2.00/KPOINTS
250
+ - test/repeatVasp/Iter2-Nsw2.00/POSCAR
251
+ - test/repeatVasp/Iter2-Nsw2.00/POTCAR
252
+ - test/repeatVasp/test.sh
253
+ - test/test_calcinspector.rb
254
+ - test/test_calcrepeater.rb
255
+ - test/test_calcseries.rb
256
+ - test/test_incar.rb
257
+ - test/test_kpoints.rb
258
+ - test/test_outcar.rb
259
+ - test/test_poscar.rb
260
+ - test/test_potcar.rb
261
+ - test/test_vaspdir.rb
262
+ - test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR
263
+ - test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR
264
+ - test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS
265
+ - test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR
266
+ - test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR
267
+ - test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR
268
+ - test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock
269
+ - test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR
270
+ - test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR
271
+ - test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS
272
+ - test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR
273
+ - test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR
274
+ - test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR
275
+ - test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock
276
+ - test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR
277
+ - test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR
278
+ - test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS
279
+ - test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR
280
+ - test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR
281
+ - test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR
282
+ - test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock
283
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR
284
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR
285
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS
286
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR
287
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR
288
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR
289
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock
290
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR
291
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR
292
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS
293
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR
294
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR
295
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR
296
+ - test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock
297
+ - test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR
298
+ - test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR
299
+ - test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS
300
+ - test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR
301
+ - test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR
302
+ - test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR
303
+ - test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock
304
+ - test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR
305
+ - test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR
306
+ - test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS
307
+ - test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR
308
+ - test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR
309
+ - test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR
310
+ - test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock
311
+ - test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR
312
+ - test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR
313
+ - test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS
314
+ - test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR
315
+ - test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR
316
+ - test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR
317
+ - test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock
318
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR
319
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR
320
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS
321
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR
322
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR
323
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR
324
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock
325
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR
326
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR
327
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS
328
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR
329
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR
330
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR
331
+ - test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock
332
+ - test/vaspdir/PI/INCAR
333
+ - test/vaspdir/PI/KPOINTS
334
+ - test/vaspdir/PI/PI12345
335
+ - test/vaspdir/PI/POSCAR
336
+ - test/vaspdir/PI/POTCAR
337
+ - test/vaspdir/lack-INCAR/KPOINTS
338
+ - test/vaspdir/lack-INCAR/POSCAR
339
+ - test/vaspdir/lack-INCAR/POTCAR
340
+ - test/vaspdir/lack-KPOINTS/INCAR
341
+ - test/vaspdir/lack-KPOINTS/POSCAR
342
+ - test/vaspdir/lack-KPOINTS/POTCAR
343
+ - test/vaspdir/lack-POSCAR/INCAR
344
+ - test/vaspdir/lack-POSCAR/KPOINTS
345
+ - test/vaspdir/lack-POSCAR/POTCAR
346
+ - test/vaspdir/lack-POTCAR/INCAR
347
+ - test/vaspdir/lack-POTCAR/KPOINTS
348
+ - test/vaspdir/lack-POTCAR/POSCAR
349
+ - test/vaspdir/lock-PI/INCAR
350
+ - test/vaspdir/lock-PI/KPOINTS
351
+ - test/vaspdir/lock-PI/PI12345
352
+ - test/vaspdir/lock-PI/POSCAR
353
+ - test/vaspdir/lock-PI/POTCAR
354
+ - test/vaspdir/lock-PI/lock
355
+ - test/vaspdir/lock/INCAR
356
+ - test/vaspdir/lock/KPOINTS
357
+ - test/vaspdir/lock/POSCAR
358
+ - test/vaspdir/lock/POTCAR
359
+ - test/vaspdir/lock/lock
360
+ - test/vaspdir/next-try00/CONTCAR
361
+ - test/vaspdir/next-try00/INCAR
362
+ - test/vaspdir/next-try00/KPOINTS
363
+ - test/vaspdir/next-try00/OUTCAR
364
+ - test/vaspdir/next-try00/POSCAR
365
+ - test/vaspdir/next-try00/POTCAR
366
+ - test/vaspdir/next-try00/lock
367
+ - test/vaspdir/not-yet-ISIF2/INCAR
368
+ - test/vaspdir/not-yet-ISIF2/KPOINTS
369
+ - test/vaspdir/not-yet-ISIF2/PI17489
370
+ - test/vaspdir/not-yet-ISIF2/PI17736
371
+ - test/vaspdir/not-yet-ISIF2/PI1858
372
+ - test/vaspdir/not-yet-ISIF2/PI1866
373
+ - test/vaspdir/not-yet-ISIF2/PI2059
374
+ - test/vaspdir/not-yet-ISIF2/POSCAR
375
+ - test/vaspdir/not-yet-ISIF2/POTCAR
376
+ - test/vaspdir/not-yet-ISIF3/INCAR
377
+ - test/vaspdir/not-yet-ISIF3/KPOINTS
378
+ - test/vaspdir/not-yet-ISIF3/POSCAR
379
+ - test/vaspdir/not-yet-ISIF3/POTCAR
380
+ - vasputils.gemspec
381
+ homepage: http://github.com/ippei94da/vasputils
382
+ licenses:
383
+ - MIT
384
+ post_install_message:
385
+ rdoc_options: []
386
+ require_paths:
387
+ - lib
388
+ required_ruby_version: !ruby/object:Gem::Requirement
389
+ none: false
390
+ requirements:
391
+ - - ! '>='
392
+ - !ruby/object:Gem::Version
393
+ version: '0'
394
+ segments:
395
+ - 0
396
+ hash: -646396931
397
+ required_rubygems_version: !ruby/object:Gem::Requirement
398
+ none: false
399
+ requirements:
400
+ - - ! '>='
401
+ - !ruby/object:Gem::Version
402
+ version: '0'
403
+ requirements: []
404
+ rubyforge_project:
405
+ rubygems_version: 1.8.21
406
+ signing_key:
407
+ specification_version: 3
408
+ summary: Utilities for VASP, first-principles calculation code.
409
+ test_files: []