vasputils 0.0.11 → 0.0.12

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.
Files changed (406) hide show
  1. data/CHANGES +49 -28
  2. data/Gemfile +10 -9
  3. data/VERSION +1 -1
  4. data/{test/vaspgeometryoptimizer/ended-Iter1/try00/CONTCAR → bin/changeincar} +0 -0
  5. data/bin/checkvasp +106 -75
  6. data/bin/genincar +4 -4
  7. data/bin/genkpoints +13 -13
  8. data/bin/genpotcar +2 -2
  9. data/bin/latticeconstants +10 -12
  10. data/bin/qsubvasp +63 -80
  11. data/bin/resetvaspdir +51 -0
  12. data/bin/resetvaspgeomopt +73 -0
  13. data/bin/runvasp +42 -49
  14. data/bin/runvaspdir +19 -0
  15. data/bin/runvaspgeomopt +19 -0
  16. data/bin/showvaspdir +171 -0
  17. data/bin/showvaspgeomopt +83 -0
  18. data/bin/symposcar +89 -113
  19. data/bin/varycondition +28 -0
  20. data/example/dot.vasputils +26 -232
  21. data/lib/vasputils/conditionvarier.rb +157 -0
  22. data/lib/vasputils/incar.rb +40 -43
  23. data/lib/vasputils/kpoints.rb +31 -33
  24. data/lib/vasputils/outcar.rb +53 -53
  25. data/lib/vasputils/poscar.rb +148 -150
  26. data/lib/vasputils/potcar/concatenater.rb +22 -22
  27. data/lib/vasputils/potcar.rb +12 -12
  28. data/lib/vasputils/setting.rb +22 -22
  29. data/lib/vasputils/vaspdir.rb +199 -86
  30. data/lib/vasputils/vaspgeometryoptimizer.rb +233 -100
  31. data/lib/vasputils.rb +7 -65
  32. data/test/conditionanalyzer/00/POSCAR +8 -0
  33. data/test/conditionanalyzer/00/encut400_k444/CONTCAR +8 -0
  34. data/test/conditionanalyzer/00/encut400_k444/INCAR +28 -0
  35. data/test/conditionanalyzer/00/encut400_k444/KPOINTS +6 -0
  36. data/test/conditionanalyzer/00/encut400_k444/OUTCAR +1436 -0
  37. data/test/conditionanalyzer/00/encut400_k444/POSCAR +8 -0
  38. data/test/conditionanalyzer/00/encut400_k444/POTCAR +16 -0
  39. data/test/conditionanalyzer/00/encut400_k555/CONTCAR +8 -0
  40. data/test/conditionanalyzer/00/encut400_k555/INCAR +28 -0
  41. data/test/conditionanalyzer/00/encut400_k555/KPOINTS +6 -0
  42. data/test/conditionanalyzer/00/encut400_k555/OUTCAR +1436 -0
  43. data/test/conditionanalyzer/00/encut400_k555/POSCAR +8 -0
  44. data/test/conditionanalyzer/00/encut400_k555/POTCAR +16 -0
  45. data/test/conditionanalyzer/00/encut500_k444/CONTCAR +8 -0
  46. data/test/conditionanalyzer/00/encut500_k444/INCAR +28 -0
  47. data/test/conditionanalyzer/00/encut500_k444/KPOINTS +6 -0
  48. data/test/conditionanalyzer/00/encut500_k444/OUTCAR +1436 -0
  49. data/test/conditionanalyzer/00/encut500_k444/POSCAR +8 -0
  50. data/test/conditionanalyzer/00/encut500_k444/POTCAR +16 -0
  51. data/test/conditionanalyzer/00/encut500_k555/CONTCAR +8 -0
  52. data/test/conditionanalyzer/00/encut500_k555/INCAR +28 -0
  53. data/test/conditionanalyzer/00/encut500_k555/KPOINTS +6 -0
  54. data/test/conditionanalyzer/00/encut500_k555/OUTCAR +1436 -0
  55. data/test/conditionanalyzer/00/encut500_k555/POSCAR +8 -0
  56. data/test/conditionanalyzer/00/encut500_k555/POTCAR +16 -0
  57. data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/00-original}/INCAR +3 -3
  58. data/test/conditionanalyzer/01/00-original/KPOINTS +6 -0
  59. data/test/conditionanalyzer/01/00-original/POSCAR +10 -0
  60. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/CONTCAR +13 -0
  61. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/INCAR +17 -0
  62. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/KPOINTS +6 -0
  63. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/OUTCAR +1692 -0
  64. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/POSCAR +13 -0
  65. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/CONTCAR +13 -0
  66. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/INCAR +17 -0
  67. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/KPOINTS +6 -0
  68. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/OUTCAR +1692 -0
  69. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/POSCAR +13 -0
  70. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/CONTCAR +13 -0
  71. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/INCAR +17 -0
  72. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/KPOINTS +6 -0
  73. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/OUTCAR +1742 -0
  74. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/POSCAR +13 -0
  75. data/test/conditionanalyzer/01/01-ENCUT/500/try05/CONTCAR +13 -0
  76. data/test/conditionanalyzer/01/01-ENCUT/500/try05/INCAR +17 -0
  77. data/test/conditionanalyzer/01/01-ENCUT/500/try05/KPOINTS +6 -0
  78. data/test/conditionanalyzer/01/01-ENCUT/500/try05/OUTCAR +1644 -0
  79. data/test/conditionanalyzer/01/01-ENCUT/500/try05/POSCAR +13 -0
  80. data/test/conditionanalyzer/01/01-ENCUT/600/try01/CONTCAR +13 -0
  81. data/test/conditionanalyzer/01/01-ENCUT/600/try01/INCAR +17 -0
  82. data/test/conditionanalyzer/01/01-ENCUT/600/try01/KPOINTS +6 -0
  83. data/test/conditionanalyzer/01/01-ENCUT/600/try01/OUTCAR +1644 -0
  84. data/test/conditionanalyzer/01/01-ENCUT/600/try01/POSCAR +13 -0
  85. data/test/conditionanalyzer/01/01-ENCUT/700/try01/CONTCAR +13 -0
  86. data/test/conditionanalyzer/01/01-ENCUT/700/try01/INCAR +17 -0
  87. data/test/conditionanalyzer/01/01-ENCUT/700/try01/KPOINTS +6 -0
  88. data/test/conditionanalyzer/01/01-ENCUT/700/try01/OUTCAR +1644 -0
  89. data/test/conditionanalyzer/01/01-ENCUT/700/try01/POSCAR +13 -0
  90. data/test/conditionanalyzer/01/01-ENCUT/800/try01/CONTCAR +13 -0
  91. data/test/conditionanalyzer/01/01-ENCUT/800/try01/INCAR +17 -0
  92. data/test/conditionanalyzer/01/01-ENCUT/800/try01/KPOINTS +6 -0
  93. data/test/conditionanalyzer/01/01-ENCUT/800/try01/OUTCAR +3610 -0
  94. data/test/conditionanalyzer/01/01-ENCUT/800/try01/POSCAR +10 -0
  95. data/test/conditionanalyzer/01/01-ENCUT/900/try01/CONTCAR +13 -0
  96. data/test/conditionanalyzer/01/01-ENCUT/900/try01/INCAR +17 -0
  97. data/test/conditionanalyzer/01/01-ENCUT/900/try01/KPOINTS +6 -0
  98. data/test/conditionanalyzer/01/01-ENCUT/900/try01/OUTCAR +1692 -0
  99. data/test/conditionanalyzer/01/01-ENCUT/900/try01/POSCAR +13 -0
  100. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/CONTCAR +13 -0
  101. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/INCAR +17 -0
  102. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/KPOINTS +6 -0
  103. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/OUTCAR +12318 -0
  104. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/POSCAR +13 -0
  105. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/CONTCAR +13 -0
  106. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/INCAR +17 -0
  107. data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/02-KPOINTS/1x1x1/try07}/KPOINTS +1 -1
  108. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/OUTCAR +1337 -0
  109. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/POSCAR +13 -0
  110. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/CONTCAR +13 -0
  111. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/INCAR +17 -0
  112. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/KPOINTS +6 -0
  113. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/OUTCAR +9885 -0
  114. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/POSCAR +13 -0
  115. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/CONTCAR +13 -0
  116. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/INCAR +17 -0
  117. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/KPOINTS +6 -0
  118. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/OUTCAR +72342 -0
  119. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/POSCAR +13 -0
  120. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/CONTCAR +13 -0
  121. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/INCAR +17 -0
  122. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/KPOINTS +6 -0
  123. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/OUTCAR +139254 -0
  124. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/POSCAR +13 -0
  125. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/CONTCAR +13 -0
  126. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/INCAR +17 -0
  127. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/KPOINTS +6 -0
  128. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/OUTCAR +1644 -0
  129. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/POSCAR +13 -0
  130. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/INCAR +17 -0
  131. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/KPOINTS +6 -0
  132. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/OUTCAR +507061 -0
  133. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/POSCAR +10 -0
  134. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/CONTCAR +13 -0
  135. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/INCAR +17 -0
  136. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/KPOINTS +6 -0
  137. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/OUTCAR +3298 -0
  138. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/POSCAR +13 -0
  139. data/test/conditionanalyzer/mixed_conditions/orthorhombic/CONTCAR +17 -0
  140. data/test/conditionanalyzer/mixed_conditions/orthorhombic/INCAR +28 -0
  141. data/test/conditionanalyzer/mixed_conditions/orthorhombic/KPOINTS +6 -0
  142. data/test/conditionanalyzer/mixed_conditions/orthorhombic/OUTCAR +1436 -0
  143. data/test/conditionanalyzer/mixed_conditions/orthorhombic/POSCAR +12 -0
  144. data/test/conditionanalyzer/mixed_conditions/orthorhombic/POTCAR +16 -0
  145. data/test/conditionanalyzer/mixed_conditions/tetragonal/CONTCAR +17 -0
  146. data/test/conditionanalyzer/mixed_conditions/tetragonal/INCAR +28 -0
  147. data/test/conditionanalyzer/mixed_conditions/tetragonal/KPOINTS +6 -0
  148. data/test/conditionanalyzer/mixed_conditions/tetragonal/OUTCAR +1436 -0
  149. data/test/conditionanalyzer/mixed_conditions/tetragonal/POSCAR +12 -0
  150. data/test/conditionanalyzer/mixed_conditions/tetragonal/POTCAR +16 -0
  151. data/test/conditionanalyzer/picker/encut400_k444-cubic/INCAR +28 -0
  152. data/test/conditionanalyzer/picker/encut400_k444-cubic/KPOINTS +6 -0
  153. data/test/conditionanalyzer/picker/encut400_k444-cubic/OUTCAR +1436 -0
  154. data/test/conditionanalyzer/picker/encut400_k444-cubic/POSCAR +9 -0
  155. data/test/conditionanalyzer/picker/encut400_k444-cubic/POTCAR +16 -0
  156. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/INCAR +28 -0
  157. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/KPOINTS +6 -0
  158. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/OUTCAR +1436 -0
  159. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/POSCAR +9 -0
  160. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/POTCAR +16 -0
  161. data/test/conditionanalyzer/picker/encut400_k444-unfinished/INCAR +28 -0
  162. data/test/conditionanalyzer/picker/encut400_k444-unfinished/KPOINTS +6 -0
  163. data/test/conditionanalyzer/picker/encut400_k444-unfinished/OUTCAR +1381 -0
  164. data/test/conditionanalyzer/picker/encut400_k444-unfinished/POSCAR +12 -0
  165. data/test/conditionanalyzer/picker/encut400_k444-unfinished/POTCAR +16 -0
  166. data/test/conditionanalyzer/picker/hexiagonal/CONTCAR +13 -0
  167. data/test/conditionanalyzer/picker/hexiagonal/INCAR +17 -0
  168. data/test/conditionanalyzer/picker/hexiagonal/KPOINTS +6 -0
  169. data/test/conditionanalyzer/picker/hexiagonal/OUTCAR +1644 -0
  170. data/test/conditionanalyzer/picker/hexiagonal/POSCAR +13 -0
  171. data/test/conditionvarier/standard/INCAR +28 -0
  172. data/test/conditionvarier/standard/KPOINTS +6 -0
  173. data/test/conditionvarier/standard/POSCAR +12 -0
  174. data/test/conditionvarier/standard/POTCAR +16 -0
  175. data/test/helper.rb +4 -4
  176. data/test/poscar/symmetry/cubic/POSCAR +8 -0
  177. data/test/poscar/symmetry/hexagonal/POSCAR +8 -0
  178. data/test/poscar/symmetry/monoclinic/POSCAR +8 -0
  179. data/test/poscar/symmetry/orthorhombic/POSCAR +8 -0
  180. data/test/poscar/symmetry/tetragonal/POSCAR +8 -0
  181. data/test/poscar/symmetry/tetragonal-b/POSCAR +8 -0
  182. data/test/poscar/symmetry/triclinic/POSCAR +10 -0
  183. data/test/poscar/symmetry/trigonal/POSCAR +9 -0
  184. data/test/test_conditionvarier.rb +201 -0
  185. data/test/test_incar.rb +144 -144
  186. data/test/test_kpoints.rb +91 -91
  187. data/test/test_outcar.rb +154 -154
  188. data/test/test_poscar.rb +263 -262
  189. data/test/test_potcar.rb +31 -31
  190. data/test/test_potcar_concatenater.rb +39 -39
  191. data/test/test_setting.rb +15 -14
  192. data/test/test_vaspdir.rb +193 -126
  193. data/test/test_vaspgeometryoptimizer.rb +177 -78
  194. data/test/test_vasputils.rb +48 -48
  195. data/test/vaspdir/reset_init/finished/orig/CONTCAR +17 -0
  196. data/test/vaspdir/reset_init/finished/orig/INCAR +27 -0
  197. data/test/vaspdir/reset_init/finished/orig/KPOINTS +6 -0
  198. data/test/vaspdir/reset_init/finished/orig/OUTCAR +1436 -0
  199. data/test/vaspdir/reset_init/finished/orig/POSCAR +12 -0
  200. data/test/vaspdir/reset_init/finished/orig/POTCAR +16 -0
  201. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/CONTCAR +17 -0
  202. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/INCAR +27 -0
  203. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/KPOINTS +6 -0
  204. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/OUTCAR +1436 -0
  205. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/POSCAR +12 -0
  206. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/POTCAR +16 -0
  207. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/CONTCAR +17 -0
  208. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/INCAR +27 -0
  209. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/KPOINTS +6 -0
  210. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/OUTCAR +1436 -0
  211. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/POSCAR +12 -0
  212. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/POTCAR +16 -0
  213. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/DOSCAR +0 -0
  214. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/EIGENVAL +0 -0
  215. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/INCAR +0 -0
  216. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/KPOINTS +0 -0
  217. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/OSZICAR +0 -0
  218. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/OUTCAR +0 -0
  219. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/PCDAT +0 -0
  220. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/POSCAR +0 -0
  221. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/POTCAR +0 -0
  222. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/WAVECAR +0 -0
  223. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/XDATCAR +0 -0
  224. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/vasprun.xml +0 -0
  225. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt01/.gitignore +0 -0
  226. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CHG +0 -0
  227. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CHGCAR +0 -0
  228. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CONTCAR +0 -0
  229. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/DOSCAR +0 -0
  230. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/EIGENVAL +0 -0
  231. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/INCAR +0 -0
  232. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/KPOINTS +0 -0
  233. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/OSZICAR +0 -0
  234. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/OUTCAR +0 -0
  235. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/PCDAT +0 -0
  236. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/POSCAR +0 -0
  237. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/POTCAR +0 -0
  238. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/WAVECAR +0 -0
  239. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/XDATCAR +0 -0
  240. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/vasprun.xml +0 -0
  241. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/CONTCAR +12 -0
  242. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/INCAR +0 -0
  243. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/KPOINTS +0 -0
  244. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/OUTCAR +0 -0
  245. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/POSCAR +12 -0
  246. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/POTCAR +0 -0
  247. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/CONTCAR +12 -0
  248. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/INCAR +0 -0
  249. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/KPOINTS +0 -0
  250. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/OUTCAR +0 -0
  251. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/POSCAR +12 -0
  252. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/POTCAR +0 -0
  253. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/CONTCAR +0 -0
  254. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/INCAR +0 -0
  255. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/KPOINTS +0 -0
  256. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/POSCAR +12 -0
  257. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/POTCAR +0 -0
  258. data/test/vaspgeometryoptimizer/reset_init/orig/lock_vaspgeomopt/dummy +0 -0
  259. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/CONTCAR +12 -0
  260. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/INCAR +0 -0
  261. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/KPOINTS +0 -0
  262. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/OUTCAR +0 -0
  263. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/POSCAR +12 -0
  264. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/POTCAR +0 -0
  265. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/CONTCAR +12 -0
  266. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/INCAR +0 -0
  267. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/KPOINTS +0 -0
  268. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/OUTCAR +0 -0
  269. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/POSCAR +12 -0
  270. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/POTCAR +0 -0
  271. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/CONTCAR +0 -0
  272. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/INCAR +0 -0
  273. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/KPOINTS +0 -0
  274. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/OUTCAR +0 -0
  275. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/POSCAR +12 -0
  276. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/POTCAR +0 -0
  277. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/lock_vaspgeomopt/dummy +0 -0
  278. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/CONTCAR +12 -0
  279. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/INCAR +0 -0
  280. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/KPOINTS +0 -0
  281. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/OUTCAR +0 -0
  282. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/POSCAR +12 -0
  283. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/POTCAR +0 -0
  284. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/CONTCAR +12 -0
  285. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/INCAR +0 -0
  286. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/KPOINTS +0 -0
  287. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/OUTCAR +0 -0
  288. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/POSCAR +12 -0
  289. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/POTCAR +0 -0
  290. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/INCAR +0 -0
  291. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/KPOINTS +0 -0
  292. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/POSCAR +12 -0
  293. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/POTCAR +0 -0
  294. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/lock_vaspgeomopt/dummy +0 -0
  295. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/CONTCAR +12 -0
  296. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/INCAR +0 -0
  297. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/KPOINTS +0 -0
  298. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/OUTCAR +0 -0
  299. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/POSCAR +12 -0
  300. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/POTCAR +0 -0
  301. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/CONTCAR +12 -0
  302. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/INCAR +0 -0
  303. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/KPOINTS +0 -0
  304. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/OUTCAR +0 -0
  305. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/POSCAR +12 -0
  306. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/POTCAR +0 -0
  307. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/CONTCAR +12 -0
  308. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/INCAR +0 -0
  309. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/KPOINTS +0 -0
  310. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/POSCAR +12 -0
  311. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/POTCAR +0 -0
  312. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/lock_vaspgeomopt/dummy +0 -0
  313. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/CONTCAR +12 -0
  314. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/INCAR +0 -0
  315. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/KPOINTS +0 -0
  316. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/OUTCAR +0 -0
  317. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/POSCAR +12 -0
  318. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/POTCAR +0 -0
  319. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/CONTCAR +12 -0
  320. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/INCAR +0 -0
  321. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/KPOINTS +0 -0
  322. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/OUTCAR +0 -0
  323. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/POSCAR +12 -0
  324. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/POTCAR +0 -0
  325. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/CONTCAR +0 -0
  326. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/INCAR +0 -0
  327. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/KPOINTS +0 -0
  328. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/POSCAR +12 -0
  329. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/POTCAR +0 -0
  330. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/lock_vaspgeomopt/dummy +0 -0
  331. data/test/vaspgeometryoptimizer/started/geomopt00/INCAR +0 -0
  332. data/test/vaspgeometryoptimizer/started/geomopt00/KPOINTS +0 -0
  333. data/test/vaspgeometryoptimizer/started/geomopt00/POSCAR +0 -0
  334. data/test/vaspgeometryoptimizer/started/geomopt00/POTCAR +0 -0
  335. data/test/vaspgeometryoptimizer/till01/geomopt00/CONTCAR +0 -0
  336. data/test/vaspgeometryoptimizer/till01/geomopt00/INCAR +0 -0
  337. data/test/vaspgeometryoptimizer/till01/geomopt00/KPOINTS +0 -0
  338. data/test/vaspgeometryoptimizer/till01/geomopt00/OUTCAR +0 -0
  339. data/test/vaspgeometryoptimizer/till01/geomopt00/POSCAR +0 -0
  340. data/test/vaspgeometryoptimizer/till01/geomopt00/POTCAR +0 -0
  341. data/test/vaspgeometryoptimizer/till01/geomopt01/INCAR +0 -0
  342. data/test/vaspgeometryoptimizer/till01/geomopt01/KPOINTS +0 -0
  343. data/test/vaspgeometryoptimizer/till01/geomopt01/POSCAR +0 -0
  344. data/test/vaspgeometryoptimizer/till01/geomopt01/POTCAR +0 -0
  345. metadata +464 -106
  346. data/bin/genvaspdir +0 -17
  347. data/bin/rmvaspout +0 -40
  348. data/lib/vasputils/vaspkpointsfinder.rb +0 -72
  349. data/test/test_vaspkpointsfinder.rb +0 -25
  350. data/test/vaspkpointsfinder/01-01-01/try00/POSCAR +0 -8
  351. data/vasputils.gemspec +0 -567
  352. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00 → conditionanalyzer/01/00-original}/POTCAR +0 -0
  353. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01 → conditionanalyzer/01/01-ENCUT/1000/try02}/POTCAR +0 -0
  354. /data/test/{vaspgeometryoptimizer/ended-Iter2/try00 → conditionanalyzer/01/01-ENCUT/1200/try02}/POTCAR +0 -0
  355. /data/test/{vaspgeometryoptimizer/ended-Iter2/try01 → conditionanalyzer/01/01-ENCUT/1500/try02}/POTCAR +0 -0
  356. /data/test/{vaspgeometryoptimizer/not-yet/try00 → conditionanalyzer/01/01-ENCUT/500/try05}/POTCAR +0 -0
  357. /data/test/{vaspgeometryoptimizer/prepare_next/try00 → conditionanalyzer/01/01-ENCUT/600/try01}/POTCAR +0 -0
  358. /data/test/{vaspgeometryoptimizer/started/try00 → conditionanalyzer/01/01-ENCUT/700/try01}/POTCAR +0 -0
  359. /data/test/{vaspgeometryoptimizer/till01/try00 → conditionanalyzer/01/01-ENCUT/800/try01}/POTCAR +0 -0
  360. /data/test/{vaspgeometryoptimizer/till01 → conditionanalyzer/01/01-ENCUT/900}/try01/POTCAR +0 -0
  361. /data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/02-KPOINTS/16x16x16/try07}/POTCAR +0 -0
  362. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/INCAR → conditionanalyzer/01/02-KPOINTS/1x1x1/try07/POTCAR} +0 -0
  363. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/KPOINTS → conditionanalyzer/01/02-KPOINTS/2x2x2/try10/POTCAR} +0 -0
  364. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/OUTCAR → conditionanalyzer/01/02-KPOINTS/32x32x32/try06/POTCAR} +0 -0
  365. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/POSCAR → conditionanalyzer/01/02-KPOINTS/32x32x64/try04/POTCAR} +0 -0
  366. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/INCAR → conditionanalyzer/01/02-KPOINTS/4x4x4/try05/POTCAR} +0 -0
  367. /data/test/{vaspgeometryoptimizer/ended-Iter2/try00 → conditionanalyzer/01/02-KPOINTS/64x64x64}/CONTCAR +0 -0
  368. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/KPOINTS → conditionanalyzer/01/02-KPOINTS/64x64x64/POTCAR} +0 -0
  369. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/POSCAR → conditionanalyzer/01/02-KPOINTS/8x8x8/try05/POTCAR} +0 -0
  370. /data/test/{vaspgeometryoptimizer/ended-Iter2/try00/INCAR → conditionanalyzer/picker/hexiagonal/POTCAR} +0 -0
  371. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter1/geomopt00}/CONTCAR +0 -0
  372. /data/test/vaspgeometryoptimizer/{ended-Iter2/try01 → ended-Iter1/geomopt00}/INCAR +0 -0
  373. /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/KPOINTS +0 -0
  374. /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/OUTCAR +0 -0
  375. /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/POSCAR +0 -0
  376. /data/test/vaspgeometryoptimizer/{ended-Iter2/try01/KPOINTS → ended-Iter1/geomopt00/POTCAR} +0 -0
  377. /data/test/vaspgeometryoptimizer/{not-yet/try00 → ended-Iter1/geomopt01}/INCAR +0 -0
  378. /data/test/vaspgeometryoptimizer/{not-yet/try00 → ended-Iter1/geomopt01}/KPOINTS +0 -0
  379. /data/test/vaspgeometryoptimizer/ended-Iter1/{try01 → geomopt01}/OUTCAR +0 -0
  380. /data/test/vaspgeometryoptimizer/{ended-Iter2/try01 → ended-Iter1/geomopt01}/POSCAR +0 -0
  381. /data/test/vaspgeometryoptimizer/{not-yet/try00/POSCAR → ended-Iter1/geomopt01/POTCAR} +0 -0
  382. /data/test/vaspgeometryoptimizer/{till01/try00 → ended-Iter2/geomopt00}/CONTCAR +0 -0
  383. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/INCAR +0 -0
  384. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/KPOINTS +0 -0
  385. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/OUTCAR +0 -0
  386. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/POSCAR +0 -0
  387. /data/test/vaspgeometryoptimizer/{prepare_next/try00/CHG → ended-Iter2/geomopt00/POTCAR} +0 -0
  388. /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/INCAR +0 -0
  389. /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/KPOINTS +0 -0
  390. /data/test/vaspgeometryoptimizer/ended-Iter2/{try01 → geomopt01}/OUTCAR +0 -0
  391. /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/POSCAR +0 -0
  392. /data/test/vaspgeometryoptimizer/{prepare_next/try00/CHGCAR → ended-Iter2/geomopt01/POTCAR} +0 -0
  393. /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/INCAR +0 -0
  394. /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/KPOINTS +0 -0
  395. /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/POSCAR +0 -0
  396. /data/test/vaspgeometryoptimizer/{prepare_next/try00/DOSCAR → not-geomopt/not-geomopt-subdir/calcA/POTCAR} +0 -0
  397. /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/INCAR +0 -0
  398. /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/KPOINTS +0 -0
  399. /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/POSCAR +0 -0
  400. /data/test/vaspgeometryoptimizer/{prepare_next/try00/EIGENVAL → not-geomopt/not-geomopt-subdir/calcB/POTCAR} +0 -0
  401. /data/test/vaspgeometryoptimizer/{prepare_next/try00/OSZICAR → not-yet/geomopt00/INCAR} +0 -0
  402. /data/test/vaspgeometryoptimizer/{prepare_next/try00/PCDAT → not-yet/geomopt00/KPOINTS} +0 -0
  403. /data/test/vaspgeometryoptimizer/{prepare_next/try00/WAVECAR → not-yet/geomopt00/POSCAR} +0 -0
  404. /data/test/vaspgeometryoptimizer/{prepare_next/try00/XDATCAR → not-yet/geomopt00/POTCAR} +0 -0
  405. /data/test/vaspgeometryoptimizer/prepare_next/{try00/vasprun.xml → no-contcar/geomopt00/CHG} +0 -0
  406. /data/test/vaspgeometryoptimizer/{till01/try00/OUTCAR → prepare_next/no-contcar/geomopt00/CHGCAR} +0 -0
data/vasputils.gemspec DELETED
@@ -1,567 +0,0 @@
1
- # Generated by jeweler
2
- # DO NOT EDIT THIS FILE DIRECTLY
3
- # Instead, edit Jeweler::Tasks in Rakefile, and run 'rake gemspec'
4
- # -*- encoding: utf-8 -*-
5
-
6
- Gem::Specification.new do |s|
7
- s.name = "vasputils"
8
- s.version = "0.0.11"
9
-
10
- s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
11
- s.authors = ["ippei94da"]
12
- s.date = "2012-12-02"
13
- s.description = "This gem provides parsers for some of input and output files for VASP.\n This will provide support command for computations."
14
- s.email = "ippei94da@gmail.com"
15
- s.executables = ["checkvasp", "genincar", "genkpoints", "genpotcar", "genvaspdir", "latticeconstants", "qsubvasp", "rmvaspout", "runvasp", "symposcar"]
16
- s.extra_rdoc_files = [
17
- "LICENSE.txt",
18
- "README.rdoc"
19
- ]
20
- s.files = [
21
- ".document",
22
- "CHANGES",
23
- "Gemfile",
24
- "LICENSE.txt",
25
- "README.rdoc",
26
- "Rakefile",
27
- "VERSION",
28
- "bin/checkvasp",
29
- "bin/genincar",
30
- "bin/genkpoints",
31
- "bin/genpotcar",
32
- "bin/genvaspdir",
33
- "bin/latticeconstants",
34
- "bin/qsubvasp",
35
- "bin/rmvaspout",
36
- "bin/runvasp",
37
- "bin/symposcar",
38
- "example/dot.vasputils",
39
- "lib/vasputils.rb",
40
- "lib/vasputils/incar.rb",
41
- "lib/vasputils/kpoints.rb",
42
- "lib/vasputils/outcar.rb",
43
- "lib/vasputils/poscar.rb",
44
- "lib/vasputils/potcar.rb",
45
- "lib/vasputils/potcar/concatenater.rb",
46
- "lib/vasputils/setting.rb",
47
- "lib/vasputils/vaspdir.rb",
48
- "lib/vasputils/vaspgeometryoptimizer.rb",
49
- "lib/vasputils/vaspkpointsfinder.rb",
50
- "test/calcseries/dup_finished/try00/CONTCAR",
51
- "test/calcseries/dup_finished/try00/INCAR",
52
- "test/calcseries/dup_finished/try00/KPOINTS",
53
- "test/calcseries/dup_finished/try00/OUTCAR",
54
- "test/calcseries/dup_finished/try00/POSCAR",
55
- "test/calcseries/dup_finished/try00/POTCAR",
56
- "test/calcseries/dup_finished/try00/lock",
57
- "test/calcseries/dup_finished/try01/CONTCAR",
58
- "test/calcseries/dup_finished/try01/INCAR",
59
- "test/calcseries/dup_finished/try01/KPOINTS",
60
- "test/calcseries/dup_finished/try01/OUTCAR",
61
- "test/calcseries/dup_finished/try01/POSCAR",
62
- "test/calcseries/dup_finished/try01/POTCAR",
63
- "test/calcseries/dup_finished/try01/lock",
64
- "test/calcseries/normal_finished/try00/CONTCAR",
65
- "test/calcseries/normal_finished/try00/INCAR",
66
- "test/calcseries/normal_finished/try00/KPOINTS",
67
- "test/calcseries/normal_finished/try00/OUTCAR",
68
- "test/calcseries/normal_finished/try00/POSCAR",
69
- "test/calcseries/normal_finished/try00/POTCAR",
70
- "test/calcseries/normal_finished/try00/lock",
71
- "test/calcseries/normal_finished/try01/CONTCAR",
72
- "test/calcseries/normal_finished/try01/INCAR",
73
- "test/calcseries/normal_finished/try01/KPOINTS",
74
- "test/calcseries/normal_finished/try01/OUTCAR",
75
- "test/calcseries/normal_finished/try01/POSCAR",
76
- "test/calcseries/normal_finished/try01/POTCAR",
77
- "test/calcseries/normal_finished/try01/lock",
78
- "test/calcseries/not_finished/try00/CONTCAR",
79
- "test/calcseries/not_finished/try00/INCAR",
80
- "test/calcseries/not_finished/try00/KPOINTS",
81
- "test/calcseries/not_finished/try00/OUTCAR",
82
- "test/calcseries/not_finished/try00/POSCAR",
83
- "test/calcseries/not_finished/try00/POTCAR",
84
- "test/calcseries/not_finished/try00/lock",
85
- "test/helper.rb",
86
- "test/incar/INCAR.00",
87
- "test/incar/INCAR.01",
88
- "test/incar/test.vasputils",
89
- "test/kpoints/g123-456",
90
- "test/kpoints/m123-456",
91
- "test/outcar/01-03-INT.OUTCAR",
92
- "test/outcar/01-13-FIN.OUTCAR",
93
- "test/outcar/02-05-FIN.OUTCAR",
94
- "test/outcar/03-05-FIN.OUTCAR",
95
- "test/outcar/10-01-FIN.OUTCAR",
96
- "test/poscar/NOT_POSCAR",
97
- "test/poscar/POSCAR.01",
98
- "test/poscar/POSCAR.4-0",
99
- "test/poscar/trash/POSCAR.5-0",
100
- "test/poscarparser/POSCAR.00",
101
- "test/poscarparser/POSCAR.01",
102
- "test/potcar/POTCAR",
103
- "test/potcar/POTCAR.allElement",
104
- "test/potcar/POTCAR.dummy",
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- "test/potcar/dummy/Ac/POTCAR",
106
- "test/potcar/dummy/Ag/POTCAR",
107
- "test/potcar/dummy/Ag_GW/POTCAR",
108
- "test/potcar/dummy/Ag_pv/POTCAR",
109
- "test/potcar/dummy/Al/POTCAR",
110
- "test/potcar/dummy/Al_GW/POTCAR",
111
- "test/potcar/dummy/Al_sv_GW/POTCAR",
112
- "test/potcar/dummy/Am/POTCAR",
113
- "test/potcar/dummy/Ar/POTCAR",
114
- "test/potcar/dummy/Ar_GW/POTCAR",
115
- "test/potcar/dummy/As/POTCAR",
116
- "test/potcar/dummy/As_GW/POTCAR",
117
- "test/potcar/dummy/As_d/POTCAR",
118
- "test/potcar/dummy/At/POTCAR",
119
- "test/potcar/dummy/At_d/POTCAR",
120
- "test/potcar/dummy/Au/POTCAR",
121
- "test/potcar/dummy/Au_GW/POTCAR",
122
- "test/potcar/dummy/Au_pv_GW/POTCAR",
123
- "test/potcar/dummy/B/POTCAR",
124
- "test/potcar/dummy/B_GW/POTCAR",
125
- "test/potcar/dummy/B_h/POTCAR",
126
- "test/potcar/dummy/B_s/POTCAR",
127
- "test/potcar/dummy/Ba_sv/POTCAR",
128
- "test/potcar/dummy/Ba_sv_GW/POTCAR",
129
- "test/potcar/dummy/Be/POTCAR",
130
- "test/potcar/dummy/Be_GW/POTCAR",
131
- "test/potcar/dummy/Be_sv/POTCAR",
132
- "test/potcar/dummy/Be_sv_GW/POTCAR",
133
- "test/potcar/dummy/Bi/POTCAR",
134
- "test/potcar/dummy/Bi_GW/POTCAR",
135
- "test/potcar/dummy/Bi_d/POTCAR",
136
- "test/potcar/dummy/Bi_d_GW/POTCAR",
137
- "test/potcar/dummy/Br/POTCAR",
138
- "test/potcar/dummy/Br_GW/POTCAR",
139
- "test/potcar/dummy/C/POTCAR",
140
- "test/potcar/dummy/C_GW/POTCAR",
141
- "test/potcar/dummy/C_GW_new/POTCAR",
142
- "test/potcar/dummy/C_h/POTCAR",
143
- "test/potcar/dummy/C_s/POTCAR",
144
- "test/potcar/dummy/Ca_pv/POTCAR",
145
- "test/potcar/dummy/Ca_sv/POTCAR",
146
- "test/potcar/dummy/Ca_sv_GW/POTCAR",
147
- "test/potcar/dummy/Cd/POTCAR",
148
- "test/potcar/dummy/Cd_GW/POTCAR",
149
- "test/potcar/dummy/Cd_pv_GW/POTCAR",
150
- "test/potcar/dummy/Cd_sv_GW/POTCAR",
151
- "test/potcar/dummy/Ce/POTCAR",
152
- "test/potcar/dummy/Ce_3/POTCAR",
153
- "test/potcar/dummy/Ce_GW/POTCAR",
154
- "test/potcar/dummy/Ce_h/POTCAR",
155
- "test/potcar/dummy/Cl/POTCAR",
156
- "test/potcar/dummy/Cl_GW/POTCAR",
157
- "test/potcar/dummy/Cl_h/POTCAR",
158
- "test/potcar/dummy/Cm/POTCAR",
159
- "test/potcar/dummy/Co/POTCAR",
160
- "test/potcar/dummy/Co_GW/POTCAR",
161
- "test/potcar/dummy/Co_pv/POTCAR",
162
- "test/potcar/dummy/Co_sv/POTCAR",
163
- "test/potcar/dummy/Co_sv_GW/POTCAR",
164
- "test/potcar/dummy/Cr/POTCAR",
165
- "test/potcar/dummy/Cr_pv/POTCAR",
166
- "test/potcar/dummy/Cr_sv/POTCAR",
167
- "test/potcar/dummy/Cr_sv_GW/POTCAR",
168
- "test/potcar/dummy/Cs_sv/POTCAR",
169
- "test/potcar/dummy/Cs_sv_GW/POTCAR",
170
- "test/potcar/dummy/Cu/POTCAR",
171
- "test/potcar/dummy/Cu_GW/POTCAR",
172
- "test/potcar/dummy/Cu_pv/POTCAR",
173
- "test/potcar/dummy/Cu_pv_GW/POTCAR",
174
- "test/potcar/dummy/Dy/POTCAR",
175
- "test/potcar/dummy/Dy_3/POTCAR",
176
- "test/potcar/dummy/Er/POTCAR",
177
- "test/potcar/dummy/Er_2/POTCAR",
178
- "test/potcar/dummy/Er_3/POTCAR",
179
- "test/potcar/dummy/Eu/POTCAR",
180
- "test/potcar/dummy/Eu_2/POTCAR",
181
- "test/potcar/dummy/Eu_3/POTCAR",
182
- "test/potcar/dummy/F/POTCAR",
183
- "test/potcar/dummy/F_GW/POTCAR",
184
- "test/potcar/dummy/F_GW_new/POTCAR",
185
- "test/potcar/dummy/F_h/POTCAR",
186
- "test/potcar/dummy/F_s/POTCAR",
187
- "test/potcar/dummy/Fe/POTCAR",
188
- "test/potcar/dummy/Fe_GW/POTCAR",
189
- "test/potcar/dummy/Fe_pv/POTCAR",
190
- "test/potcar/dummy/Fe_sv/POTCAR",
191
- "test/potcar/dummy/Fe_sv_GW/POTCAR",
192
- "test/potcar/dummy/Fr_sv/POTCAR",
193
- "test/potcar/dummy/Ga/POTCAR",
194
- "test/potcar/dummy/Ga_GW/POTCAR",
195
- "test/potcar/dummy/Ga_d/POTCAR",
196
- "test/potcar/dummy/Ga_d_GW/POTCAR",
197
- "test/potcar/dummy/Ga_h/POTCAR",
198
- "test/potcar/dummy/Ga_pv_GW/POTCAR",
199
- "test/potcar/dummy/Ga_sv_GW/POTCAR",
200
- "test/potcar/dummy/Gd/POTCAR",
201
- "test/potcar/dummy/Gd_3/POTCAR",
202
- "test/potcar/dummy/Ge/POTCAR",
203
- "test/potcar/dummy/Ge_GW/POTCAR",
204
- "test/potcar/dummy/Ge_d/POTCAR",
205
- "test/potcar/dummy/Ge_d_GW/POTCAR",
206
- "test/potcar/dummy/Ge_h/POTCAR",
207
- "test/potcar/dummy/Ge_sv_GW/POTCAR",
208
- "test/potcar/dummy/H.25/POTCAR",
209
- "test/potcar/dummy/H.33/POTCAR",
210
- "test/potcar/dummy/H.42/POTCAR",
211
- "test/potcar/dummy/H.5/POTCAR",
212
- "test/potcar/dummy/H.58/POTCAR",
213
- "test/potcar/dummy/H.66/POTCAR",
214
- "test/potcar/dummy/H.75/POTCAR",
215
- "test/potcar/dummy/H/POTCAR",
216
- "test/potcar/dummy/H1.25/POTCAR",
217
- "test/potcar/dummy/H1.33/POTCAR",
218
- "test/potcar/dummy/H1.5/POTCAR",
219
- "test/potcar/dummy/H1.66/POTCAR",
220
- "test/potcar/dummy/H1.75/POTCAR",
221
- "test/potcar/dummy/H_AE/POTCAR",
222
- "test/potcar/dummy/H_GW/POTCAR",
223
- "test/potcar/dummy/H_h/POTCAR",
224
- "test/potcar/dummy/H_h_GW/POTCAR",
225
- "test/potcar/dummy/H_s/POTCAR",
226
- "test/potcar/dummy/He/POTCAR",
227
- "test/potcar/dummy/He_GW/POTCAR",
228
- "test/potcar/dummy/Hf/POTCAR",
229
- "test/potcar/dummy/Hf_pv/POTCAR",
230
- "test/potcar/dummy/Hf_sv/POTCAR",
231
- "test/potcar/dummy/Hf_sv_GW/POTCAR",
232
- "test/potcar/dummy/Hg/POTCAR",
233
- "test/potcar/dummy/Ho/POTCAR",
234
- "test/potcar/dummy/Ho_3/POTCAR",
235
- "test/potcar/dummy/I/POTCAR",
236
- "test/potcar/dummy/I_GW/POTCAR",
237
- "test/potcar/dummy/In/POTCAR",
238
- "test/potcar/dummy/In_d/POTCAR",
239
- "test/potcar/dummy/In_d_GW/POTCAR",
240
- "test/potcar/dummy/Ir/POTCAR",
241
- "test/potcar/dummy/Ir_sv_GW/POTCAR",
242
- "test/potcar/dummy/K_pv/POTCAR",
243
- "test/potcar/dummy/K_sv/POTCAR",
244
- "test/potcar/dummy/K_sv_GW/POTCAR",
245
- "test/potcar/dummy/Kr/POTCAR",
246
- "test/potcar/dummy/Kr_GW/POTCAR",
247
- "test/potcar/dummy/La/POTCAR",
248
- "test/potcar/dummy/La_s/POTCAR",
249
- "test/potcar/dummy/Li/POTCAR",
250
- "test/potcar/dummy/Li_AE_GW/POTCAR",
251
- "test/potcar/dummy/Li_GW/POTCAR",
252
- "test/potcar/dummy/Li_sv/POTCAR",
253
- "test/potcar/dummy/Li_sv_GW/POTCAR",
254
- "test/potcar/dummy/Lu/POTCAR",
255
- "test/potcar/dummy/Lu_3/POTCAR",
256
- "test/potcar/dummy/Mg/POTCAR",
257
- "test/potcar/dummy/Mg_GW/POTCAR",
258
- "test/potcar/dummy/Mg_pv/POTCAR",
259
- "test/potcar/dummy/Mg_pv_GW/POTCAR",
260
- "test/potcar/dummy/Mg_sv/POTCAR",
261
- "test/potcar/dummy/Mg_sv_GW/POTCAR",
262
- "test/potcar/dummy/Mn/POTCAR",
263
- "test/potcar/dummy/Mn_GW/POTCAR",
264
- "test/potcar/dummy/Mn_pv/POTCAR",
265
- "test/potcar/dummy/Mn_sv/POTCAR",
266
- "test/potcar/dummy/Mn_sv_GW/POTCAR",
267
- "test/potcar/dummy/Mo/POTCAR",
268
- "test/potcar/dummy/Mo_pv/POTCAR",
269
- "test/potcar/dummy/Mo_sv/POTCAR",
270
- "test/potcar/dummy/Mo_sv_GW/POTCAR",
271
- "test/potcar/dummy/N/POTCAR",
272
- "test/potcar/dummy/N_GW/POTCAR",
273
- "test/potcar/dummy/N_GW_new/POTCAR",
274
- "test/potcar/dummy/N_h/POTCAR",
275
- "test/potcar/dummy/N_s/POTCAR",
276
- "test/potcar/dummy/N_s_GW/POTCAR",
277
- "test/potcar/dummy/Na/POTCAR",
278
- "test/potcar/dummy/Na_pv/POTCAR",
279
- "test/potcar/dummy/Na_sv/POTCAR",
280
- "test/potcar/dummy/Na_sv_GW/POTCAR",
281
- "test/potcar/dummy/Nb_pv/POTCAR",
282
- "test/potcar/dummy/Nb_sv/POTCAR",
283
- "test/potcar/dummy/Nb_sv_GW/POTCAR",
284
- "test/potcar/dummy/Nd/POTCAR",
285
- "test/potcar/dummy/Nd_3/POTCAR",
286
- "test/potcar/dummy/Ne/POTCAR",
287
- "test/potcar/dummy/Ne_GW/POTCAR",
288
- "test/potcar/dummy/Ne_GW_soft/POTCAR",
289
- "test/potcar/dummy/Ni/POTCAR",
290
- "test/potcar/dummy/Ni_GW/POTCAR",
291
- "test/potcar/dummy/Ni_pv/POTCAR",
292
- "test/potcar/dummy/Ni_sv_GW/POTCAR",
293
- "test/potcar/dummy/Np/POTCAR",
294
- "test/potcar/dummy/Np_s/POTCAR",
295
- "test/potcar/dummy/O/POTCAR",
296
- "test/potcar/dummy/O_GW/POTCAR",
297
- "test/potcar/dummy/O_GW_new/POTCAR",
298
- "test/potcar/dummy/O_h/POTCAR",
299
- "test/potcar/dummy/O_s/POTCAR",
300
- "test/potcar/dummy/O_s_GW/POTCAR",
301
- "test/potcar/dummy/Os/POTCAR",
302
- "test/potcar/dummy/Os_pv/POTCAR",
303
- "test/potcar/dummy/Os_sv_GW/POTCAR",
304
- "test/potcar/dummy/P/POTCAR",
305
- "test/potcar/dummy/P_GW/POTCAR",
306
- "test/potcar/dummy/P_h/POTCAR",
307
- "test/potcar/dummy/Pa/POTCAR",
308
- "test/potcar/dummy/Pa_s/POTCAR",
309
- "test/potcar/dummy/Pb/POTCAR",
310
- "test/potcar/dummy/Pb_d/POTCAR",
311
- "test/potcar/dummy/Pb_d_GW/POTCAR",
312
- "test/potcar/dummy/Pd/POTCAR",
313
- "test/potcar/dummy/Pd_GW/POTCAR",
314
- "test/potcar/dummy/Pd_pv/POTCAR",
315
- "test/potcar/dummy/Pm/POTCAR",
316
- "test/potcar/dummy/Pm_3/POTCAR",
317
- "test/potcar/dummy/Po/POTCAR",
318
- "test/potcar/dummy/Po_d/POTCAR",
319
- "test/potcar/dummy/Pr/POTCAR",
320
- "test/potcar/dummy/Pr_3/POTCAR",
321
- "test/potcar/dummy/Pt/POTCAR",
322
- "test/potcar/dummy/Pt_GW/POTCAR",
323
- "test/potcar/dummy/Pt_pv/POTCAR",
324
- "test/potcar/dummy/Pt_pv_GW/POTCAR",
325
- "test/potcar/dummy/Pt_sv_GW/POTCAR",
326
- "test/potcar/dummy/Pu/POTCAR",
327
- "test/potcar/dummy/Pu_s/POTCAR",
328
- "test/potcar/dummy/README.UPDATES/POTCAR",
329
- "test/potcar/dummy/RELEASE_NOTE.txt/POTCAR",
330
- "test/potcar/dummy/Ra_sv/POTCAR",
331
- "test/potcar/dummy/Rb_pv/POTCAR",
332
- "test/potcar/dummy/Rb_sv/POTCAR",
333
- "test/potcar/dummy/Rb_sv_GW/POTCAR",
334
- "test/potcar/dummy/Re/POTCAR",
335
- "test/potcar/dummy/Re_pv/POTCAR",
336
- "test/potcar/dummy/Re_sv_GW/POTCAR",
337
- "test/potcar/dummy/Rh/POTCAR",
338
- "test/potcar/dummy/Rh_GW/POTCAR",
339
- "test/potcar/dummy/Rh_pv/POTCAR",
340
- "test/potcar/dummy/Rh_pv_GW/POTCAR",
341
- "test/potcar/dummy/Rh_sv_GW/POTCAR",
342
- "test/potcar/dummy/Rn/POTCAR",
343
- "test/potcar/dummy/Ru/POTCAR",
344
- "test/potcar/dummy/Ru_pv/POTCAR",
345
- "test/potcar/dummy/Ru_pv_GW/POTCAR",
346
- "test/potcar/dummy/Ru_sv/POTCAR",
347
- "test/potcar/dummy/Ru_sv_GW/POTCAR",
348
- "test/potcar/dummy/S/POTCAR",
349
- "test/potcar/dummy/S_GW/POTCAR",
350
- "test/potcar/dummy/S_h/POTCAR",
351
- "test/potcar/dummy/Sb/POTCAR",
352
- "test/potcar/dummy/Sb_GW/POTCAR",
353
- "test/potcar/dummy/Sb_d_GW/POTCAR",
354
- "test/potcar/dummy/Sc/POTCAR",
355
- "test/potcar/dummy/Sc_sv/POTCAR",
356
- "test/potcar/dummy/Sc_sv_GW/POTCAR",
357
- "test/potcar/dummy/Se/POTCAR",
358
- "test/potcar/dummy/Se_GW/POTCAR",
359
- "test/potcar/dummy/Si/POTCAR",
360
- "test/potcar/dummy/Si_GW/POTCAR",
361
- "test/potcar/dummy/Si_sv_GW/POTCAR",
362
- "test/potcar/dummy/Sm/POTCAR",
363
- "test/potcar/dummy/Sm_3/POTCAR",
364
- "test/potcar/dummy/Sn/POTCAR",
365
- "test/potcar/dummy/Sn_d/POTCAR",
366
- "test/potcar/dummy/Sn_d_GW/POTCAR",
367
- "test/potcar/dummy/Sr_sv/POTCAR",
368
- "test/potcar/dummy/Sr_sv_GW/POTCAR",
369
- "test/potcar/dummy/Ta/POTCAR",
370
- "test/potcar/dummy/Ta_pv/POTCAR",
371
- "test/potcar/dummy/Ta_sv_GW/POTCAR",
372
- "test/potcar/dummy/Tb/POTCAR",
373
- "test/potcar/dummy/Tb_3/POTCAR",
374
- "test/potcar/dummy/Tc/POTCAR",
375
- "test/potcar/dummy/Tc_pv/POTCAR",
376
- "test/potcar/dummy/Tc_sv/POTCAR",
377
- "test/potcar/dummy/Tc_sv_GW/POTCAR",
378
- "test/potcar/dummy/Te/POTCAR",
379
- "test/potcar/dummy/Te_GW/POTCAR",
380
- "test/potcar/dummy/Th/POTCAR",
381
- "test/potcar/dummy/Th_s/POTCAR",
382
- "test/potcar/dummy/Ti/POTCAR",
383
- "test/potcar/dummy/Ti_pv/POTCAR",
384
- "test/potcar/dummy/Ti_sv/POTCAR",
385
- "test/potcar/dummy/Ti_sv_GW/POTCAR",
386
- "test/potcar/dummy/Tl/POTCAR",
387
- "test/potcar/dummy/Tl_d/POTCAR",
388
- "test/potcar/dummy/Tm/POTCAR",
389
- "test/potcar/dummy/Tm_3/POTCAR",
390
- "test/potcar/dummy/U/POTCAR",
391
- "test/potcar/dummy/U_s/POTCAR",
392
- "test/potcar/dummy/V/POTCAR",
393
- "test/potcar/dummy/V_pv/POTCAR",
394
- "test/potcar/dummy/V_sv/POTCAR",
395
- "test/potcar/dummy/V_sv_GW/POTCAR",
396
- "test/potcar/dummy/W/POTCAR",
397
- "test/potcar/dummy/W_pv/POTCAR",
398
- "test/potcar/dummy/W_sv_GW/POTCAR",
399
- "test/potcar/dummy/Xe/POTCAR",
400
- "test/potcar/dummy/Xe_GW/POTCAR",
401
- "test/potcar/dummy/Y_sv/POTCAR",
402
- "test/potcar/dummy/Y_sv_GW/POTCAR",
403
- "test/potcar/dummy/Yb/POTCAR",
404
- "test/potcar/dummy/Yb_2/POTCAR",
405
- "test/potcar/dummy/Zn/POTCAR",
406
- "test/potcar/dummy/Zn_GW/POTCAR",
407
- "test/potcar/dummy/Zn_pv_GW/POTCAR",
408
- "test/potcar/dummy/Zn_sv_GW/POTCAR",
409
- "test/potcar/dummy/Zr_sv/POTCAR",
410
- "test/potcar/dummy/Zr_sv_GW/POTCAR",
411
- "test/potcar/dummy/data_base/POTCAR",
412
- "test/potcar/test.vasputils",
413
- "test/repeatVasp/Iter2-Nsw2.00/INCAR",
414
- "test/repeatVasp/Iter2-Nsw2.00/KPOINTS",
415
- "test/repeatVasp/Iter2-Nsw2.00/POSCAR",
416
- "test/repeatVasp/Iter2-Nsw2.00/POTCAR",
417
- "test/repeatVasp/test.sh",
418
- "test/test_incar.rb",
419
- "test/test_kpoints.rb",
420
- "test/test_outcar.rb",
421
- "test/test_poscar.rb",
422
- "test/test_potcar.rb",
423
- "test/test_potcar_concatenater.rb",
424
- "test/test_setting.rb",
425
- "test/test_vaspdir.rb",
426
- "test/test_vaspgeometryoptimizer.rb",
427
- "test/test_vaspkpointsfinder.rb",
428
- "test/test_vasputils.rb",
429
- "test/vaspdir/finished/CONTCAR",
430
- "test/vaspdir/finished/INCAR",
431
- "test/vaspdir/finished/KPOINTS",
432
- "test/vaspdir/finished/OUTCAR",
433
- "test/vaspdir/finished/POSCAR",
434
- "test/vaspdir/finished/POTCAR",
435
- "test/vaspdir/lack-INCAR/KPOINTS",
436
- "test/vaspdir/lack-INCAR/POSCAR",
437
- "test/vaspdir/lack-INCAR/POTCAR",
438
- "test/vaspdir/lack-KPOINTS/INCAR",
439
- "test/vaspdir/lack-KPOINTS/POSCAR",
440
- "test/vaspdir/lack-KPOINTS/POTCAR",
441
- "test/vaspdir/lack-POSCAR/INCAR",
442
- "test/vaspdir/lack-POSCAR/KPOINTS",
443
- "test/vaspdir/lack-POSCAR/POTCAR",
444
- "test/vaspdir/lack-POTCAR/INCAR",
445
- "test/vaspdir/lack-POTCAR/KPOINTS",
446
- "test/vaspdir/lack-POTCAR/POSCAR",
447
- "test/vaspdir/locked/INCAR",
448
- "test/vaspdir/locked/KPOINTS",
449
- "test/vaspdir/locked/POSCAR",
450
- "test/vaspdir/locked/POTCAR",
451
- "test/vaspdir/not-yet/INCAR",
452
- "test/vaspdir/not-yet/KPOINTS",
453
- "test/vaspdir/not-yet/POSCAR",
454
- "test/vaspdir/not-yet/POTCAR",
455
- "test/vaspdir/started/CONTCAR",
456
- "test/vaspdir/started/INCAR",
457
- "test/vaspdir/started/KPOINTS",
458
- "test/vaspdir/started/OUTCAR",
459
- "test/vaspdir/started/POSCAR",
460
- "test/vaspdir/started/POTCAR",
461
- "test/vaspgeometryoptimizer/ended-Iter1/try00/CONTCAR",
462
- "test/vaspgeometryoptimizer/ended-Iter1/try00/INCAR",
463
- "test/vaspgeometryoptimizer/ended-Iter1/try00/KPOINTS",
464
- "test/vaspgeometryoptimizer/ended-Iter1/try00/OUTCAR",
465
- "test/vaspgeometryoptimizer/ended-Iter1/try00/POSCAR",
466
- "test/vaspgeometryoptimizer/ended-Iter1/try00/POTCAR",
467
- "test/vaspgeometryoptimizer/ended-Iter1/try01/INCAR",
468
- "test/vaspgeometryoptimizer/ended-Iter1/try01/KPOINTS",
469
- "test/vaspgeometryoptimizer/ended-Iter1/try01/OUTCAR",
470
- "test/vaspgeometryoptimizer/ended-Iter1/try01/POSCAR",
471
- "test/vaspgeometryoptimizer/ended-Iter1/try01/POTCAR",
472
- "test/vaspgeometryoptimizer/ended-Iter2/try00/CONTCAR",
473
- "test/vaspgeometryoptimizer/ended-Iter2/try00/INCAR",
474
- "test/vaspgeometryoptimizer/ended-Iter2/try00/KPOINTS",
475
- "test/vaspgeometryoptimizer/ended-Iter2/try00/OUTCAR",
476
- "test/vaspgeometryoptimizer/ended-Iter2/try00/POSCAR",
477
- "test/vaspgeometryoptimizer/ended-Iter2/try00/POTCAR",
478
- "test/vaspgeometryoptimizer/ended-Iter2/try01/INCAR",
479
- "test/vaspgeometryoptimizer/ended-Iter2/try01/KPOINTS",
480
- "test/vaspgeometryoptimizer/ended-Iter2/try01/OUTCAR",
481
- "test/vaspgeometryoptimizer/ended-Iter2/try01/POSCAR",
482
- "test/vaspgeometryoptimizer/ended-Iter2/try01/POTCAR",
483
- "test/vaspgeometryoptimizer/not-yet/try00/INCAR",
484
- "test/vaspgeometryoptimizer/not-yet/try00/KPOINTS",
485
- "test/vaspgeometryoptimizer/not-yet/try00/POSCAR",
486
- "test/vaspgeometryoptimizer/not-yet/try00/POTCAR",
487
- "test/vaspgeometryoptimizer/prepare_next/try00/CHG",
488
- "test/vaspgeometryoptimizer/prepare_next/try00/CHGCAR",
489
- "test/vaspgeometryoptimizer/prepare_next/try00/CONTCAR",
490
- "test/vaspgeometryoptimizer/prepare_next/try00/DOSCAR",
491
- "test/vaspgeometryoptimizer/prepare_next/try00/EIGENVAL",
492
- "test/vaspgeometryoptimizer/prepare_next/try00/INCAR",
493
- "test/vaspgeometryoptimizer/prepare_next/try00/KPOINTS",
494
- "test/vaspgeometryoptimizer/prepare_next/try00/OSZICAR",
495
- "test/vaspgeometryoptimizer/prepare_next/try00/OUTCAR",
496
- "test/vaspgeometryoptimizer/prepare_next/try00/PCDAT",
497
- "test/vaspgeometryoptimizer/prepare_next/try00/POSCAR",
498
- "test/vaspgeometryoptimizer/prepare_next/try00/POTCAR",
499
- "test/vaspgeometryoptimizer/prepare_next/try00/WAVECAR",
500
- "test/vaspgeometryoptimizer/prepare_next/try00/XDATCAR",
501
- "test/vaspgeometryoptimizer/prepare_next/try00/vasprun.xml",
502
- "test/vaspgeometryoptimizer/started/try00/INCAR",
503
- "test/vaspgeometryoptimizer/started/try00/KPOINTS",
504
- "test/vaspgeometryoptimizer/started/try00/POSCAR",
505
- "test/vaspgeometryoptimizer/started/try00/POTCAR",
506
- "test/vaspgeometryoptimizer/till01/try00/CONTCAR",
507
- "test/vaspgeometryoptimizer/till01/try00/INCAR",
508
- "test/vaspgeometryoptimizer/till01/try00/KPOINTS",
509
- "test/vaspgeometryoptimizer/till01/try00/OUTCAR",
510
- "test/vaspgeometryoptimizer/till01/try00/POSCAR",
511
- "test/vaspgeometryoptimizer/till01/try00/POTCAR",
512
- "test/vaspgeometryoptimizer/till01/try01/INCAR",
513
- "test/vaspgeometryoptimizer/till01/try01/KPOINTS",
514
- "test/vaspgeometryoptimizer/till01/try01/POSCAR",
515
- "test/vaspgeometryoptimizer/till01/try01/POTCAR",
516
- "test/vaspkpointsfinder/01-01-01/try00/INCAR",
517
- "test/vaspkpointsfinder/01-01-01/try00/KPOINTS",
518
- "test/vaspkpointsfinder/01-01-01/try00/POSCAR",
519
- "test/vaspkpointsfinder/01-01-01/try00/POTCAR",
520
- "vasputils.gemspec"
521
- ]
522
- s.homepage = "http://github.com/ippei94da/vasputils"
523
- s.licenses = ["MIT"]
524
- s.require_paths = ["lib"]
525
- s.rubygems_version = "1.8.11"
526
- s.summary = "Utilities for VASP, first-principles calculation code."
527
-
528
- if s.respond_to? :specification_version then
529
- s.specification_version = 3
530
-
531
- if Gem::Version.new(Gem::VERSION) >= Gem::Version.new('1.2.0') then
532
- s.add_development_dependency(%q<rdoc>, [">= 3.12"])
533
- s.add_development_dependency(%q<bundler>, [">= 1.1.3"])
534
- s.add_development_dependency(%q<jeweler>, [">= 1.8.3"])
535
- s.add_development_dependency(%q<simplecov>, [">= 0"])
536
- s.add_development_dependency(%q<crystalcell>, [">= 0.0.0"])
537
- s.add_development_dependency(%q<mageo>, [">= 0.0.0"])
538
- s.add_development_dependency(%q<malge>, [">= 0.0.1"])
539
- s.add_development_dependency(%q<maset>, [">= 0.0.0"])
540
- s.add_development_dependency(%q<comana>, [">= 0.0.9"])
541
- s.add_development_dependency(%q<builtinextension>, [">= 0.0.3"])
542
- else
543
- s.add_dependency(%q<rdoc>, [">= 3.12"])
544
- s.add_dependency(%q<bundler>, [">= 1.1.3"])
545
- s.add_dependency(%q<jeweler>, [">= 1.8.3"])
546
- s.add_dependency(%q<simplecov>, [">= 0"])
547
- s.add_dependency(%q<crystalcell>, [">= 0.0.0"])
548
- s.add_dependency(%q<mageo>, [">= 0.0.0"])
549
- s.add_dependency(%q<malge>, [">= 0.0.1"])
550
- s.add_dependency(%q<maset>, [">= 0.0.0"])
551
- s.add_dependency(%q<comana>, [">= 0.0.9"])
552
- s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
553
- end
554
- else
555
- s.add_dependency(%q<rdoc>, [">= 3.12"])
556
- s.add_dependency(%q<bundler>, [">= 1.1.3"])
557
- s.add_dependency(%q<jeweler>, [">= 1.8.3"])
558
- s.add_dependency(%q<simplecov>, [">= 0"])
559
- s.add_dependency(%q<crystalcell>, [">= 0.0.0"])
560
- s.add_dependency(%q<mageo>, [">= 0.0.0"])
561
- s.add_dependency(%q<malge>, [">= 0.0.1"])
562
- s.add_dependency(%q<maset>, [">= 0.0.0"])
563
- s.add_dependency(%q<comana>, [">= 0.0.9"])
564
- s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
565
- end
566
- end
567
-